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NCID-ZINC05782296

 MMsINC code: MMs02497452
Type: Neutral
Formula: C17H30O
SMILES:   O(C#CCCCCC)C1CC(CCC1C(C)C)C
InChI:   InChI=1/C17H30O/c1-5-6-7-8-9-12-18-17-13-15(4)10-11-16(17)14(2)3/h14-17H,5-8,10-11,13H2,1-4H3/t15-,16-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.6403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.426 g/mol  logS: -5.88241  SlogP: 5.00501  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0675254  Sterimol/B1: 2.84365  Sterimol/B2: 4.08554  Sterimol/B3: 5.03935
  Sterimol/B4: 5.0957  Sterimol/L: 16.258 
 
 Surface and Volume Properties
  Accessible surface: 560.407  Positive charged surface: 440.869  Negative charged surface: 119.538  Volume: 298.125
  Hydrophobic surface: 472.492  Hydrophilic surface: 87.915
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.