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PUBCHEM-ZINC03764916

 MMsINC code: MMs03074420
Type: Neutral
Formula: C14H23NO
SMILES:   OC(C(N(CCCC)C)C)c1ccccc1
InChI:   InChI=1/C14H23NO/c1-4-5-11-15(3)12(2)14(16)13-9-7-6-8-10-13/h6-10,12,14,16H,4-5,11H2,1-3H3/t12-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.1278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.344 g/mol  logS: -2.4252  SlogP: 2.9359  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0812612  Sterimol/B1: 3.21569  Sterimol/B2: 3.25798  Sterimol/B3: 3.94719
  Sterimol/B4: 5.75759  Sterimol/L: 14.9362 
 
 Surface and Volume Properties
  Accessible surface: 475.684  Positive charged surface: 331.704  Negative charged surface: 143.98  Volume: 251.5
  Hydrophobic surface: 403.112  Hydrophilic surface: 72.572
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03074421
PUBCHEM-ZINC03764916