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ACROSORGANICS-ZINC04097200

 MMsINC code: MMs00016612
Type: Ionized
Formula: C10H13O4-
SMILES:   OC1C(O)C(=CC=C1C(C)C)C(=O)[O-]
InChI:   InChI=1/C10H14O4/c1-5(2)6-3-4-7(10(13)14)9(12)8(6)11/h3-5,8-9,11-12H,1-2H3,(H,13,14)/p-1/t8-,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.71103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.21 g/mol  logS: -1.65921  SlogP: -1.0195  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154723  Sterimol/B1: 2.23869  Sterimol/B2: 3.80453  Sterimol/B3: 3.91116
  Sterimol/B4: 4.91584  Sterimol/L: 11.5174 
 
 Surface and Volume Properties
  Accessible surface: 377.775  Positive charged surface: 222.277  Negative charged surface: 155.497  Volume: 184.125
  Hydrophobic surface: 201.459  Hydrophilic surface: 176.316
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs00016611
ACROSORGANICS-ZINC04097200