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NCID-ZINC01593737

 MMsINC code: MMs02248136
Type: Neutral
Formula: C14H23NO
SMILES:   OC(C(N)CCCCCC)c1ccccc1
InChI:   InChI=1/C14H23NO/c1-2-3-4-8-11-13(15)14(16)12-9-6-5-7-10-12/h5-7,9-10,13-14,16H,2-4,8,11,15H2,1H3/t13-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.2891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.344 g/mol  logS: -3.43712  SlogP: 3.1132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.057187  Sterimol/B1: 2.24117  Sterimol/B2: 3.5  Sterimol/B3: 3.61578
  Sterimol/B4: 4.37464  Sterimol/L: 17.2071 
 
 Surface and Volume Properties
  Accessible surface: 496.324  Positive charged surface: 349.12  Negative charged surface: 147.205  Volume: 250.75
  Hydrophobic surface: 398.205  Hydrophilic surface: 98.119
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02248137
NCID-ZINC01593737