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CHEMBRIDGE-ZINC02822153

 MMsINC code: MMs00719079
Type: Neutral
Formula: C15H23NO2
SMILES:   O1C(CN(CC1C)CCCOc1ccccc1)C
InChI:   InChI=1/C15H23NO2/c1-13-11-16(12-14(2)18-13)9-6-10-17-15-7-4-3-5-8-15/h3-5,7-8,13-14H,6,9-12H2,1-2H3/t13-,14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.354 g/mol  logS: -2.48082  SlogP: 2.5647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0353432  Sterimol/B1: 2.42676  Sterimol/B2: 2.90711  Sterimol/B3: 3.40498
  Sterimol/B4: 6.81075  Sterimol/L: 17.1496 
 
 Surface and Volume Properties
  Accessible surface: 535.441  Positive charged surface: 386.586  Negative charged surface: 148.854  Volume: 267.25
  Hydrophobic surface: 475.309  Hydrophilic surface: 60.132
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00719080
CHEMBRIDGE-ZINC02822153