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NCID-ZINC01564996

 MMsINC code: MMs02226609
Type: Neutral
Formula: C16H23NO2
SMILES:   O1C(OCC1C1NCCCC1)(CC)c1ccccc1
InChI:   InChI=1/C16H23NO2/c1-2-16(13-8-4-3-5-9-13)18-12-15(19-16)14-10-6-7-11-17-14/h3-5,8-9,14-15,17H,2,6-7,10-12H2,1H3/t14-,15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.7401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.365 g/mol  logS: -2.89859  SlogP: 3.1184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150112  Sterimol/B1: 2.31101  Sterimol/B2: 3.00213  Sterimol/B3: 4.17128
  Sterimol/B4: 7.30519  Sterimol/L: 12.9192 
 
 Surface and Volume Properties
  Accessible surface: 499.488  Positive charged surface: 379.955  Negative charged surface: 119.533  Volume: 274.25
  Hydrophobic surface: 465.893  Hydrophilic surface: 33.595
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02226610
NCID-ZINC01564996