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CHEMBRIDGE-ZINC00030135

 MMsINC code: MMs00583570
Type: Neutral
Formula: C17H25NO4
SMILES:   O1C(CN(CC1C)C(=O)c1cc(OCC)c(OCC)cc1)C
InChI:   InChI=1/C17H25NO4/c1-5-20-15-8-7-14(9-16(15)21-6-2)17(19)18-10-12(3)22-13(4)11-18/h7-9,12-13H,5-6,10-11H2,1-4H3/t12-,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.39 g/mol  logS: -3.1261  SlogP: 2.7334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107941  Sterimol/B1: 2.54275  Sterimol/B2: 3.80154  Sterimol/B3: 4.30846
  Sterimol/B4: 9.02357  Sterimol/L: 14.8576 
 
 Surface and Volume Properties
  Accessible surface: 599.274  Positive charged surface: 438.178  Negative charged surface: 161.097  Volume: 310.875
  Hydrophobic surface: 455.808  Hydrophilic surface: 143.466
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.