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PUBCHEM-ZINC02045831

 MMsINC code: MMs02864804
Type: Neutral
Formula: C14H23NO
SMILES:   OC(C(NCCCC)(C)C)c1ccccc1
InChI:   InChI=1/C14H23NO/c1-4-5-11-15-14(2,3)13(16)12-9-7-6-8-10-12/h6-10,13,15-16H,4-5,11H2,1-3H3/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.7432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.344 g/mol  logS: -2.62146  SlogP: 2.9838  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150131  Sterimol/B1: 3.36011  Sterimol/B2: 3.47846  Sterimol/B3: 4.0713
  Sterimol/B4: 6.60529  Sterimol/L: 13.614 
 
 Surface and Volume Properties
  Accessible surface: 474.023  Positive charged surface: 317.301  Negative charged surface: 156.722  Volume: 250.625
  Hydrophobic surface: 382.902  Hydrophilic surface: 91.121
 
 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


MMs02864805
PUBCHEM-ZINC02045831