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NCID-ZINC01721742

 MMsINC code: MMs02346375
Type: Ionized
Formula: C10H9O2-
SMILES:   O=C([O-])c1cc(ccc1)C1CC1
InChI:   InChI=1/C10H10O2/c11-10(12)9-3-1-2-8(6-9)7-4-5-7/h1-3,6-7H,4-5H2,(H,11,12)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.7999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.18 g/mol  logS: -3.01705  SlogP: 0.9275  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580722  Sterimol/B1: 2.5626  Sterimol/B2: 2.66176  Sterimol/B3: 3.0532
  Sterimol/B4: 6.19669  Sterimol/L: 11.4656 
 
 Surface and Volume Properties
  Accessible surface: 350.485  Positive charged surface: 171.136  Negative charged surface: 179.349  Volume: 160.625
  Hydrophobic surface: 221.06  Hydrophilic surface: 129.425
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs02346374
NCID-ZINC01721742