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ASINEX-ZINC04759609

 MMsINC code: MMs00370107
Type: Neutral
Formula: C11H18O4
SMILES:   OC(=O)CC1(CCC(CC1)C)CC(O)=O
InChI:   InChI=1/C11H18O4/c1-8-2-4-11(5-3-8,6-9(12)13)7-10(14)15/h8H,2-7H2,1H3,(H,12,13)(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.261 g/mol  logS: -2.53711  SlogP: 2.1323  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.218226  Sterimol/B1: 2.76477  Sterimol/B2: 3.56174  Sterimol/B3: 4.04223
  Sterimol/B4: 5.21897  Sterimol/L: 11.7375 
 
 Surface and Volume Properties
  Accessible surface: 395.725  Positive charged surface: 272.003  Negative charged surface: 123.722  Volume: 204.125
  Hydrophobic surface: 216.648  Hydrophilic surface: 179.077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00370108
ASINEX-ZINC04759609