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PUBCHEM-ZINC00345857

 MMsINC code: MMs02660245
Type: Ionized
Formula: C11H19O2-
SMILES:   O=C([O-])C1(CC(C)C(CC1)(C)C)C
InChI:   InChI=1/C11H20O2/c1-8-7-11(4,9(12)13)6-5-10(8,2)3/h8H,5-7H2,1-4H3,(H,12,13)/p-1/t8-,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.5828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.271 g/mol  logS: -3.44878  SlogP: 1.5888  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.341619  Sterimol/B1: 2.17404  Sterimol/B2: 3.28316  Sterimol/B3: 3.59432
  Sterimol/B4: 5.9813  Sterimol/L: 10.0985 
 
 Surface and Volume Properties
  Accessible surface: 369.336  Positive charged surface: 244.679  Negative charged surface: 124.657  Volume: 198.5
  Hydrophobic surface: 241.479  Hydrophilic surface: 127.857
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs02660244
PUBCHEM-ZINC00345857