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NCID-ZINC04995106

 MMsINC code: MMs02425945
Type: Neutral
Formula: C7H15NO2
SMILES:   O(N=C(C)C)C(CC)CO
InChI:   InChI=1/C7H15NO2/c1-4-7(5-9)10-8-6(2)3/h7,9H,4-5H2,1-3H3/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.6484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.202 g/mol  logS: -0.4906  SlogP: 1.1697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173162  Sterimol/B1: 2.09648  Sterimol/B2: 3.02811  Sterimol/B3: 3.68207
  Sterimol/B4: 6.21051  Sterimol/L: 10.467 
 
 Surface and Volume Properties
  Accessible surface: 376.828  Positive charged surface: 285.703  Negative charged surface: 91.1247  Volume: 158.625
  Hydrophobic surface: 295.198  Hydrophilic surface: 81.63
 
 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: no related molecules available.