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IBS-ZINC02114145

 MMsINC code: MMs01788308
Type: Neutral
Formula: C21H21NO6
SMILES:   O1c2cc(OCC(=O)NC(CCCC)C(O)=O)ccc2-c2c(cccc2)C1=O
InChI:   InChI=1/C21H21NO6/c1-2-3-8-17(20(24)25)22-19(23)12-27-13-9-10-15-14-6-4-5-7-16(14)21(26)28-18(15)11-13/h4-7,9-11,17H,2-3,8,12H2,1H3,(H,22,23)(H,24,25)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.4 g/mol  logS: -6.46977  SlogP: 3.0246  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.046875  Sterimol/B1: 2.21734  Sterimol/B2: 3.56515  Sterimol/B3: 4.76473
  Sterimol/B4: 8.5233  Sterimol/L: 19.7183 
 
 Surface and Volume Properties
  Accessible surface: 668.666  Positive charged surface: 391.95  Negative charged surface: 266.456  Volume: 354.125
  Hydrophobic surface: 449.554  Hydrophilic surface: 219.112
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1
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Ions/Tautomers related molecules


MMs01788309
IBS-ZINC02114145