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PUBCHEM-ZINC02044955

 MMsINC code: MMs02864501
Type: Neutral
Formula: C9H19NO2
SMILES:   O(C(=O)C(CNCCCC)C)C
InChI:   InChI=1/C9H19NO2/c1-4-5-6-10-7-8(2)9(11)12-3/h8,10H,4-7H2,1-3H3/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=4.76773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.256 g/mol  logS: -0.89354  SlogP: 1.1852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0362091  Sterimol/B1: 2.76792  Sterimol/B2: 3.06033  Sterimol/B3: 3.28786
  Sterimol/B4: 3.69576  Sterimol/L: 15.7565 
 
 Surface and Volume Properties
  Accessible surface: 436.842  Positive charged surface: 350.788  Negative charged surface: 86.0534  Volume: 194.75
  Hydrophobic surface: 347.1  Hydrophilic surface: 89.742
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02864502
PUBCHEM-ZINC02044955