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ACROSORGANICS-ZINC01691030

 MMsINC code: MMs00011095
Type: Neutral
Formula: C10H23NO2
SMILES:   O(C(OCC)CN(CC)CC)CC
InChI:   InChI=1/C10H23NO2/c1-5-11(6-2)9-10(12-7-3)13-8-4/h10H,5-9H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.3427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.299 g/mol  logS: -0.96328  SlogP: 1.7273  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.215945  Sterimol/B1: 2.17274  Sterimol/B2: 2.76164  Sterimol/B3: 5.19711
  Sterimol/B4: 7.1098  Sterimol/L: 11.299 
 
 Surface and Volume Properties
  Accessible surface: 451.607  Positive charged surface: 363.31  Negative charged surface: 88.2963  Volume: 218.25
  Hydrophobic surface: 362.246  Hydrophilic surface: 89.361
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs00011096
ACROSORGANICS-ZINC01691030