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PUBCHEM-ZINC04203181

 MMsINC code: MMs03099477
Type: Neutral
Formula: C9H17NO2
SMILES:   O(C(=O)C1NCC(C1)CC)CC
InChI:   InChI=1/C9H17NO2/c1-3-7-5-8(10-6-7)9(11)12-4-2/h7-8,10H,3-6H2,1-2H3/t7-,8+/m0/s1

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Potential Energy
Epot(MMFF94)=31.5786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.24 g/mol  logS: -1.36223  SlogP: 0.9376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0562818  Sterimol/B1: 2.88946  Sterimol/B2: 2.91965  Sterimol/B3: 3.08984
  Sterimol/B4: 4.37416  Sterimol/L: 13.8894 
 
 Surface and Volume Properties
  Accessible surface: 405.331  Positive charged surface: 310.275  Negative charged surface: 95.0562  Volume: 183.75
  Hydrophobic surface: 298.523  Hydrophilic surface: 106.808
 
 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


MMs03099478
PUBCHEM-ZINC04203181