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NCID-ZINC05046287

 MMsINC code: MMs02431744
Type: Neutral
Formula: C16H32O
SMILES:   OC1CCC(CC1CC(CCCC(C)C)C)C
InChI:   InChI=1/C16H32O/c1-12(2)6-5-7-13(3)10-15-11-14(4)8-9-16(15)17/h12-17H,5-11H2,1-4H3/t13-,14-,15+,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.3002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.431 g/mol  logS: -5.69789  SlogP: 4.636  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0806782  Sterimol/B1: 2.43391  Sterimol/B2: 2.91044  Sterimol/B3: 4.00297
  Sterimol/B4: 5.13118  Sterimol/L: 16.1684 
 
 Surface and Volume Properties
  Accessible surface: 527.193  Positive charged surface: 417.031  Negative charged surface: 110.161  Volume: 285
  Hydrophobic surface: 421.99  Hydrophilic surface: 105.203
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.