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PUBCHEM-ZINC00330709

 MMsINC code: MMs02656537
Type: Ionized
Formula: C10H15O3-
SMILES:   O=C1CCC(C(=O)[O-])C(C)(C)C1C
InChI:   InChI=1/C10H16O3/c1-6-8(11)5-4-7(9(12)13)10(6,2)3/h6-7H,4-5H2,1-3H3,(H,12,13)/p-1/t6-,7+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.4371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.227 g/mol  logS: -1.48309  SlogP: 0.3777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.512546  Sterimol/B1: 2.57465  Sterimol/B2: 2.88253  Sterimol/B3: 4.62666
  Sterimol/B4: 5.77011  Sterimol/L: 8.96385 
 
 Surface and Volume Properties
  Accessible surface: 355.932  Positive charged surface: 208.359  Negative charged surface: 147.573  Volume: 184.125
  Hydrophobic surface: 207.58  Hydrophilic surface: 148.352
 
 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:


MMs02656536
PUBCHEM-ZINC00330709