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PUBCHEM-ZINC05354737

 MMsINC code: MMs03246612
Type: Neutral
Formula: C11H20O3
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)/t7-,8+,9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.5445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.278 g/mol  logS: -2.47057  SlogP: 1.8943  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.248153  Sterimol/B1: 2.34951  Sterimol/B2: 3.31635  Sterimol/B3: 4.32731
  Sterimol/B4: 4.84517  Sterimol/L: 10.6151 
 
 Surface and Volume Properties
  Accessible surface: 388.38  Positive charged surface: 276.977  Negative charged surface: 111.403  Volume: 202.75
  Hydrophobic surface: 220.271  Hydrophilic surface: 168.109
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03246613
PUBCHEM-ZINC05354737