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PUBCHEM-ZINC04202750

 MMsINC code: MMs03099005
Type: Neutral
Formula: C9H17NO2
SMILES:   O(C(=O)C1CCCCCC1N)C
InChI:   InChI=1/C9H17NO2/c1-12-9(11)7-5-3-2-4-6-8(7)10/h7-8H,2-6,10H2,1H3/t7-,8+/m1/s1

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Potential Energy
Epot(MMFF94)=48.2591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.24 g/mol  logS: -1.23114  SlogP: 1.067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185714  Sterimol/B1: 2.96598  Sterimol/B2: 3.82863  Sterimol/B3: 3.85433
  Sterimol/B4: 3.94203  Sterimol/L: 11.2309 
 
 Surface and Volume Properties
  Accessible surface: 367.976  Positive charged surface: 301.03  Negative charged surface: 66.9451  Volume: 177.5
  Hydrophobic surface: 295.081  Hydrophilic surface: 72.895
 
 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


MMs03099006
PUBCHEM-ZINC04202750