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CHEMBRIDGE-ZINC01070567

 MMsINC code: MMs00658092
Type: Neutral
Formula: C16H21NO5
SMILES:   O=C1c2c([nH]c(C(OC(C)C)=O)c2C)CC(C)C1C(OC)=O
InChI:   InChI=1/C16H21NO5/c1-7(2)22-16(20)13-9(4)12-10(17-13)6-8(3)11(14(12)18)15(19)21-5/h7-8,11,17H,6H2,1-5H3/t8-,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.5087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.346 g/mol  logS: -2.70098  SlogP: 2.05239  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0553884  Sterimol/B1: 1.969  Sterimol/B2: 3.43709  Sterimol/B3: 3.54112
  Sterimol/B4: 7.11162  Sterimol/L: 17.2534 
 
 Surface and Volume Properties
  Accessible surface: 559.584  Positive charged surface: 406.04  Negative charged surface: 153.545  Volume: 292.875
  Hydrophobic surface: 392.009  Hydrophilic surface: 167.575
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.