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NCID-ZINC05352453

 MMsINC code: MMs02454326
Type: Neutral
Formula: C13H18O3
SMILES:   O=C1CCC2(C(CC(CC2)CC(O)=O)=C1)C
InChI:   InChI=1/C13H18O3/c1-13-4-2-9(7-12(15)16)6-10(13)8-11(14)3-5-13/h8-9H,2-7H2,1H3,(H,15,16)/t9-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.9 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.284 g/mol  logS: -2.58372  SlogP: 2.5568  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.133444  Sterimol/B1: 2.16171  Sterimol/B2: 2.70852  Sterimol/B3: 4.77291
  Sterimol/B4: 6.05452  Sterimol/L: 12.7726 
 
 Surface and Volume Properties
  Accessible surface: 414.989  Positive charged surface: 269.204  Negative charged surface: 145.785  Volume: 221.375
  Hydrophobic surface: 262.529  Hydrophilic surface: 152.46
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02454327
NCID-ZINC05352453