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NCID-ZINC01744379

 MMsINC code: MMs02360253
Type: Neutral
Formula: C12H18O4
SMILES:   OC(=O)CC1C2CCC(CC2)C1CC(O)=O
InChI:   InChI=1/C12H18O4/c13-11(14)5-9-7-1-2-8(4-3-7)10(9)6-12(15)16/h7-10H,1-6H2,(H,13,14)(H,15,16)/t7-,8+,9-,10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.2283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.272 g/mol  logS: -2.63684  SlogP: 1.9882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.265346  Sterimol/B1: 2.51344  Sterimol/B2: 3.14981  Sterimol/B3: 4.65696
  Sterimol/B4: 5.37222  Sterimol/L: 12.3776 
 
 Surface and Volume Properties
  Accessible surface: 409.706  Positive charged surface: 279.102  Negative charged surface: 130.604  Volume: 211
  Hydrophobic surface: 229.469  Hydrophilic surface: 180.237
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02360254
NCID-ZINC01744379