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ASINEX-ZINC04201314

 MMsINC code: MMs00317552
Type: Ionized
Formula: C12H13O3-
SMILES:   O(CC(=O)[O-])c1c2CCCCc2ccc1
InChI:   InChI=1/C12H14O3/c13-12(14)8-15-11-7-3-5-9-4-1-2-6-10(9)11/h3,5,7H,1-2,4,6,8H2,(H,13,14)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.6163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.233 g/mol  logS: -3.25434  SlogP: 0.69404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0610428  Sterimol/B1: 2.55031  Sterimol/B2: 2.88559  Sterimol/B3: 3.05589
  Sterimol/B4: 7.13796  Sterimol/L: 11.9299 
 
 Surface and Volume Properties
  Accessible surface: 416.711  Positive charged surface: 257  Negative charged surface: 159.711  Volume: 200.25
  Hydrophobic surface: 319.863  Hydrophilic surface: 96.848
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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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Parent related molecule:


MMs00317551
ASINEX-ZINC04201314