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NCID-ZINC04921496

 MMsINC code: MMs02416464
Type: Neutral
Formula: C12H18O4
SMILES:   OC(=O)C(CCC1CCC=CCC1)C(O)=O
InChI:   InChI=1/C12H18O4/c13-11(14)10(12(15)16)8-7-9-5-3-1-2-4-6-9/h1-2,9-10H,3-8H2,(H,13,14)(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.6464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.272 g/mol  logS: -2.52131  SlogP: 2.2984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12605  Sterimol/B1: 2.22138  Sterimol/B2: 2.76086  Sterimol/B3: 4.50499
  Sterimol/B4: 4.90099  Sterimol/L: 13.463 
 
 Surface and Volume Properties
  Accessible surface: 438.653  Positive charged surface: 297.231  Negative charged surface: 141.421  Volume: 218.875
  Hydrophobic surface: 242.684  Hydrophilic surface: 195.969
 
 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


MMs02416465
NCID-ZINC04921496