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NCID-ZINC05086343

 MMsINC code: MMs02439354
Type: Neutral
Formula: C13H25NO
SMILES:   O=C1CCCCCCNCCCCCC1
InChI:   InChI=1/C13H25NO/c15-13-9-5-1-3-7-11-14-12-8-4-2-6-10-13/h14H,1-12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.0436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.349 g/mol  logS: -1.84257  SlogP: 3.0597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161948  Sterimol/B1: 2.44906  Sterimol/B2: 3.70605  Sterimol/B3: 4.45916
  Sterimol/B4: 5.73205  Sterimol/L: 10.6377 
 
 Surface and Volume Properties
  Accessible surface: 428.388  Positive charged surface: 329.321  Negative charged surface: 99.0678  Volume: 240.5
  Hydrophobic surface: 380.771  Hydrophilic surface: 47.617
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02439355
NCID-ZINC05086343