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PUBCHEM-ZINC05354263

 MMsINC code: MMs03246448
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.2929 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: 0.16368  Sterimol/B1: 1.969  Sterimol/B2: 3.94721  Sterimol/B3: 4.68712
  Sterimol/B4: 4.74019  Sterimol/L: 11.463 
 
 Surface and Volume Properties
  Accessible surface: 400.401  Positive charged surface: 282.825  Negative charged surface: 117.577  Volume: 206.125
  Hydrophobic surface: 218.491  Hydrophilic surface: 181.91
 
 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


MMs03246449
PUBCHEM-ZINC05354263