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PUBCHEM-ZINC05354263

 MMsINC code: MMs03246449
Type: Ionized
Formula: C11H19O3-
SMILES:   OC1CCC(CC1C(=O)[O-])C(C)(C)C
InChI:   InChI=1/C11H20O3/c1-11(2,3)7-4-5-9(12)8(6-7)10(13)14/h7-9,12H,4-6H2,1-3H3,(H,13,14)/p-1/t7-,8-,9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.4951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.27 g/mol  logS: -2.73102  SlogP: 0.5596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171645  Sterimol/B1: 2.04626  Sterimol/B2: 4.37739  Sterimol/B3: 4.52186
  Sterimol/B4: 4.78053  Sterimol/L: 11.4043 
 
 Surface and Volume Properties
  Accessible surface: 388.963  Positive charged surface: 256.959  Negative charged surface: 132.004  Volume: 205.125
  Hydrophobic surface: 235.623  Hydrophilic surface: 153.34
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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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MMs03246448
PUBCHEM-ZINC05354263