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NCID-ZINC01714558

 MMsINC code: MMs02340672
Type: Neutral
Formula: C14H31NO
SMILES:   OC(CNC(CCCCC)CCCCC)C
InChI:   InChI=1/C14H31NO/c1-4-6-8-10-14(11-9-7-5-2)15-12-13(3)16/h13-16H,4-12H2,1-3H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.6523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.408 g/mol  logS: -3.63143  SlogP: 3.486  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0609726  Sterimol/B1: 2.41725  Sterimol/B2: 2.67912  Sterimol/B3: 3.39598
  Sterimol/B4: 7.63886  Sterimol/L: 17.2233 
 
 Surface and Volume Properties
  Accessible surface: 551.183  Positive charged surface: 432.026  Negative charged surface: 119.157  Volume: 277.875
  Hydrophobic surface: 434.201  Hydrophilic surface: 116.982
 
 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


MMs02340673
NCID-ZINC01714558