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PUBCHEM-ZINC04203185

 MMsINC code: MMs03099482
Type: Neutral
Formula: C10H19NO2
SMILES:   O(C(=O)C1NCC(C1)C(C)C)CC
InChI:   InChI=1/C10H19NO2/c1-4-13-10(12)9-5-8(6-11-9)7(2)3/h7-9,11H,4-6H2,1-3H3/t8-,9+/m0/s1

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Potential Energy
Epot(MMFF94)=35.9964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.267 g/mol  logS: -1.87745  SlogP: 1.1836  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0657456  Sterimol/B1: 3.02654  Sterimol/B2: 3.14077  Sterimol/B3: 3.14241
  Sterimol/B4: 5.01341  Sterimol/L: 13.9508 
 
 Surface and Volume Properties
  Accessible surface: 422.823  Positive charged surface: 320.767  Negative charged surface: 102.056  Volume: 202.125
  Hydrophobic surface: 301.693  Hydrophilic surface: 121.13
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03099483
PUBCHEM-ZINC04203185