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NCID-ZINC01620209

 MMsINC code: MMs02268469
Type: Ionized
Formula: C9H11O4-
SMILES:   O=C1CCCC(=O)C1(CC(=O)[O-])C
InChI:   InChI=1/C9H12O4/c1-9(5-8(12)13)6(10)3-2-4-7(9)11/h2-5H2,1H3,(H,12,13)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.183 g/mol  logS: -0.46415  SlogP: -0.5452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.298056  Sterimol/B1: 1.97649  Sterimol/B2: 3.71055  Sterimol/B3: 4.28774
  Sterimol/B4: 4.8362  Sterimol/L: 10.6367 
 
 Surface and Volume Properties
  Accessible surface: 346.721  Positive charged surface: 190.788  Negative charged surface: 155.933  Volume: 166.875
  Hydrophobic surface: 191.6  Hydrophilic surface: 155.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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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MMs02268468
NCID-ZINC01620209