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NCID-ZINC01736025

 MMsINC code: MMs02357727
Type: Neutral
Formula: C10H21NO2
SMILES:   O(C(=O)CCCCC)CCN(C)C
InChI:   InChI=1/C10H21NO2/c1-4-5-6-7-10(12)13-9-8-11(2)3/h4-9H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.6949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.283 g/mol  logS: -1.65139  SlogP: 1.6715  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0536444  Sterimol/B1: 3.02377  Sterimol/B2: 3.42876  Sterimol/B3: 3.47272
  Sterimol/B4: 4.23494  Sterimol/L: 15.9571 
 
 Surface and Volume Properties
  Accessible surface: 466.386  Positive charged surface: 400.963  Negative charged surface: 65.4228  Volume: 214.25
  Hydrophobic surface: 407.198  Hydrophilic surface: 59.188
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02357728
NCID-ZINC01736025