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PUBCHEM-ZINC04202752

 MMsINC code: MMs03099009
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)=61.6612 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: 0.124258  Sterimol/B1: 2.86377  Sterimol/B2: 3.34907  Sterimol/B3: 3.84027
  Sterimol/B4: 4.82964  Sterimol/L: 11.1698 
 
 Surface and Volume Properties
  Accessible surface: 370.25  Positive charged surface: 307.439  Negative charged surface: 62.8115  Volume: 177.625
  Hydrophobic surface: 297.941  Hydrophilic surface: 72.309
 
 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


MMs03099010
PUBCHEM-ZINC04202752