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OAKWOOD-ZINC04299174

 MMsINC code: MMs02552752
Type: Neutral
Formula: C6H13NO
SMILES:   O(C)C1CCCNC1
InChI:   InChI=1/C6H13NO/c1-8-6-3-2-4-7-5-6/h6-7H,2-5H2,1H3/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=17.4436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 115.176 g/mol  logS: -0.0525  SlogP: 0.3848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156201  Sterimol/B1: 2.80832  Sterimol/B2: 3.03527  Sterimol/B3: 3.59021
  Sterimol/B4: 3.63294  Sterimol/L: 9.97939 
 
 Surface and Volume Properties
  Accessible surface: 303.555  Positive charged surface: 269.363  Negative charged surface: 34.1917  Volume: 129.75
  Hydrophobic surface: 265.974  Hydrophilic surface: 37.581
 
 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


MMs02552753
OAKWOOD-ZINC04299174