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NCID-ZINC04962655

 MMsINC code: MMs02419349
Type: Ionized
Formula: C11H17O2-
SMILES:   O=C([O-])C=1CC(CCC=1)C(C)(C)C
InChI:   InChI=1/C11H18O2/c1-11(2,3)9-6-4-5-8(7-9)10(12)13/h5,9H,4,6-7H2,1-3H3,(H,12,13)/p-1/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.1972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.255 g/mol  logS: -3.67969  SlogP: 1.5089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186108  Sterimol/B1: 1.9966  Sterimol/B2: 4.36504  Sterimol/B3: 4.42914
  Sterimol/B4: 4.70889  Sterimol/L: 11.4617 
 
 Surface and Volume Properties
  Accessible surface: 385.802  Positive charged surface: 247.015  Negative charged surface: 138.787  Volume: 195.25
  Hydrophobic surface: 235.452  Hydrophilic surface: 150.35
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs02419348
NCID-ZINC04962655