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PUBCHEM-ZINC03628523

 MMsINC code: MMs03026672
Type: Neutral
Formula: C15H24O2
SMILES:   OC(=O)C(C)C=1CCC(CC=1)C1CCCCC1
InChI:   InChI=1/C15H24O2/c1-11(15(16)17)12-7-9-14(10-8-12)13-5-3-2-4-6-13/h7,11,13-14H,2-6,8-10H2,1H3,(H,16,17)/t11-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.7144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.355 g/mol  logS: -4.74478  SlogP: 4.0139  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0917826  Sterimol/B1: 2.43053  Sterimol/B2: 3.53865  Sterimol/B3: 4.12047
  Sterimol/B4: 4.98303  Sterimol/L: 14.6739 
 
 Surface and Volume Properties
  Accessible surface: 472.713  Positive charged surface: 355.223  Negative charged surface: 117.491  Volume: 253.125
  Hydrophobic surface: 359.061  Hydrophilic surface: 113.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03026673
PUBCHEM-ZINC03628523