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NCID-ZINC01676679

 MMsINC code: MMs02311818
Type: Neutral
Formula: C15H25NO
SMILES:   OC(Cc1cc(ccc1C)C)CNCC(C)C
InChI:   InChI=1/C15H25NO/c1-11(2)9-16-10-15(17)8-14-7-12(3)5-6-13(14)4/h5-7,11,15-17H,8-10H2,1-4H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.1884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.371 g/mol  logS: -2.6629  SlogP: 2.45241  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0634354  Sterimol/B1: 2.3678  Sterimol/B2: 3.04038  Sterimol/B3: 3.97558
  Sterimol/B4: 6.95026  Sterimol/L: 15.9364 
 
 Surface and Volume Properties
  Accessible surface: 526.234  Positive charged surface: 360.41  Negative charged surface: 165.824  Volume: 269.125
  Hydrophobic surface: 439.178  Hydrophilic surface: 87.056
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02311819
NCID-ZINC01676679