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ASINEX-ZINC04124566

 MMsINC code: MMs00305722
Type: Ionized
Formula: C10H9O3-
SMILES:   O1c2c(CC1C)cc(cc2)C(=O)[O-]
InChI:   InChI=1/C10H10O3/c1-6-4-8-5-7(10(11)12)2-3-9(8)13-6/h2-3,5-6H,4H2,1H3,(H,11,12)/p-1/t6-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.6763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.179 g/mol  logS: -2.17619  SlogP: 0.37347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0819877  Sterimol/B1: 2.33875  Sterimol/B2: 3.86566  Sterimol/B3: 3.9362
  Sterimol/B4: 4.18822  Sterimol/L: 11.6275 
 
 Surface and Volume Properties
  Accessible surface: 358.477  Positive charged surface: 196.863  Negative charged surface: 161.614  Volume: 165.875
  Hydrophobic surface: 233.553  Hydrophilic surface: 124.924
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs00305721
ASINEX-ZINC04124566