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NCID-ZINC05496645

 MMsINC code: MMs02468028
Type: Neutral
Formula: C24H29NO7
SMILES:   O(C)C1=CC=C2C(=CC1=O)C(NC(=O)COCC)CCc1c2c(OC)c(OC)c(OC)c1
InChI:   InChI=1/C24H29NO7/c1-6-32-13-21(27)25-17-9-7-14-11-20(29-3)23(30-4)24(31-5)22(14)15-8-10-19(28-2)18(26)12-16(15)17/h8,10-12,17H,6-7,9,13H2,1-5H3,(H,25,27)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=192.134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.496 g/mol  logS: -4.64088  SlogP: 2.60267  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.247679  Sterimol/B1: 2.83656  Sterimol/B2: 3.50798  Sterimol/B3: 7.17031
  Sterimol/B4: 10.7628  Sterimol/L: 16.7735 
 
 Surface and Volume Properties
  Accessible surface: 730.094  Positive charged surface: 589.425  Negative charged surface: 140.669  Volume: 418
  Hydrophobic surface: 602.601  Hydrophilic surface: 127.493
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  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: 1
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Ions/Tautomers related molecules: no related molecules available.