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NCID-ZINC01716841

 MMsINC code: MMs02342418
Type: Neutral
Formula: C10H23NO
SMILES:   OC(CNC(CCCCC)C)C
InChI:   InChI=1/C10H23NO/c1-4-5-6-7-9(2)11-8-10(3)12/h9-12H,4-8H2,1-3H3/t9-,10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.0739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.3 g/mol  logS: -1.884  SlogP: 1.9256  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0680637  Sterimol/B1: 3.03222  Sterimol/B2: 3.13895  Sterimol/B3: 3.23534
  Sterimol/B4: 6.02554  Sterimol/L: 13.7293 
 
 Surface and Volume Properties
  Accessible surface: 446.328  Positive charged surface: 349.573  Negative charged surface: 96.7558  Volume: 209.875
  Hydrophobic surface: 330.271  Hydrophilic surface: 116.057
 
 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


MMs02342419
NCID-ZINC01716841