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ENAMINE-ZINC03278201

 MMsINC code: MMs01346448
Type: Neutral
Formula: C12H11O3-
SMILES:   o1cc(c2c1cc(cc2)CC)CC(=O)[O-]
InChI:   InChI=1/C12H12O3/c1-2-8-3-4-10-9(6-12(13)14)7-15-11(10)5-8/h3-5,7H,2,6H2,1H3,(H,13,14)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.0201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.217 g/mol  logS: -4.11067  SlogP: 1.28754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0613314  Sterimol/B1: 2.26072  Sterimol/B2: 3.84725  Sterimol/B3: 3.99108
  Sterimol/B4: 4.23484  Sterimol/L: 13.2084 
 
 Surface and Volume Properties
  Accessible surface: 406.783  Positive charged surface: 216.087  Negative charged surface: 185.998  Volume: 196.5
  Hydrophobic surface: 289.754  Hydrophilic surface: 117.029
 
 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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Ions/Tautomers related molecules


MMs01346449
ENAMINE-ZINC03278201