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ENAMINE-ZINC00959167

 MMsINC code: MMs01236867
Type: Neutral
Formula: C28H22N2O6
SMILES:   O1c2c(ccc(OCC(=O)NC(Cc3c4c([nH]c3)cccc4)C(O)=O)c2)C(=CC1=O)c
1ccccc1
InChI:   InChI=1/C28H22N2O6/c31-26(30-24(28(33)34)12-18-15-29-23-9-5-4-8-20(18)23)16-35-19-10-11-21-22(17-6-2-1-3-7-17)14-27(32)36-25(21)13-19/h1-11,13-15,24,29H,12,16H2,(H,30,31)(H,33,34)/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.492 g/mol  logS: -6.88655  SlogP: 3.52676  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0829133  Sterimol/B1: 2.59866  Sterimol/B2: 3.70469  Sterimol/B3: 6.21291
  Sterimol/B4: 7.90717  Sterimol/L: 18.0523 
 
 Surface and Volume Properties
  Accessible surface: 766.733  Positive charged surface: 421.429  Negative charged surface: 343.045  Volume: 440
  Hydrophobic surface: 529.053  Hydrophilic surface: 237.68
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01236868
ENAMINE-ZINC00959167