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NCID-ZINC05734256

 MMsINC code: MMs02492436
Type: Neutral
Formula: C14H20O4
SMILES:   OC(=O)C1CC(=C2C(CC(CC2)C)C1C(O)=O)C
InChI:   InChI=1/C14H20O4/c1-7-3-4-9-8(2)6-11(13(15)16)12(14(17)18)10(9)5-7/h7,10-12H,3-6H2,1-2H3,(H,15,16)(H,17,18)/t7-,10+,11-,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.4062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.31 g/mol  logS: -2.13332  SlogP: 2.5444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.201036  Sterimol/B1: 2.12713  Sterimol/B2: 3.31865  Sterimol/B3: 4.90237
  Sterimol/B4: 6.17538  Sterimol/L: 12.3343 
 
 Surface and Volume Properties
  Accessible surface: 440.849  Positive charged surface: 308.013  Negative charged surface: 132.836  Volume: 239.5
  Hydrophobic surface: 274.173  Hydrophilic surface: 166.676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02492437
NCID-ZINC05734256