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NCID-ZINC01733939

 MMsINC code: MMs02356307
Type: Ionized
Formula: C10H9O3-
SMILES:   O1C(C1(C(=O)[O-])C)c1ccccc1
InChI:   InChI=1/C10H10O3/c1-10(9(11)12)8(13-10)7-5-3-2-4-6-7/h2-6,8H,1H3,(H,11,12)/p-1/t8-,10+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.179 g/mol  logS: -2.23342  SlogP: 0.362  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.165532  Sterimol/B1: 2.10028  Sterimol/B2: 3.74258  Sterimol/B3: 3.87777
  Sterimol/B4: 4.96585  Sterimol/L: 11.9278 
 
 Surface and Volume Properties
  Accessible surface: 364.73  Positive charged surface: 181.661  Negative charged surface: 183.069  Volume: 169
  Hydrophobic surface: 261.103  Hydrophilic surface: 103.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs02356306
NCID-ZINC01733939