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AURORAFEINCHEMIE-ZINC02147048

 MMsINC code: MMs00451568
Type: Neutral
Formula: C23H21NO6
SMILES:   O1c2cc(OC(C(=O)NC(C(O)=O)c3ccccc3)C)ccc2C2=C(CCC2)C1=O
InChI:   InChI=1/C23H21NO6/c1-13(21(25)24-20(22(26)27)14-6-3-2-4-7-14)29-15-10-11-17-16-8-5-9-18(16)23(28)30-19(17)12-15/h2-4,6-7,10-13,20H,5,8-9H2,1H3,(H,24,25)(H,26,27)/t13-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.422 g/mol  logS: -5.84543  SlogP: 3.348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0509434  Sterimol/B1: 1.969  Sterimol/B2: 3.56739  Sterimol/B3: 6.02353
  Sterimol/B4: 6.03314  Sterimol/L: 19.3129 
 
 Surface and Volume Properties
  Accessible surface: 678.17  Positive charged surface: 393.508  Negative charged surface: 284.661  Volume: 374
  Hydrophobic surface: 480.986  Hydrophilic surface: 197.184
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00451569
AURORAFEINCHEMIE-ZINC02147048