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NCID-ZINC01649051

 MMsINC code: MMs02289083
Type: Neutral
Formula: C10H23NO
SMILES:   OCCCCN(CCC)CCC
InChI:   InChI=1/C10H23NO/c1-3-7-11(8-4-2)9-5-6-10-12/h12H,3-10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.1334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.3 g/mol  logS: -0.74739  SlogP: 1.8809  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.080232  Sterimol/B1: 2.42269  Sterimol/B2: 2.93544  Sterimol/B3: 3.17138
  Sterimol/B4: 8.54134  Sterimol/L: 12.9383 
 
 Surface and Volume Properties
  Accessible surface: 449.151  Positive charged surface: 363.883  Negative charged surface: 85.2689  Volume: 208.375
  Hydrophobic surface: 349.9  Hydrophilic surface: 99.251
 
 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


MMs02289084
NCID-ZINC01649051