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NCID-ZINC04536499

 MMsINC code: MMs02390352
Type: Neutral
Formula: C7H15NO
SMILES:   O(C)C1CC(N)CCC1
InChI:   InChI=1/C7H15NO/c1-9-7-4-2-3-6(8)5-7/h6-7H,2-5,8H2,1H3/t6-,7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.5578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.203 g/mol  logS: -0.38046  SlogP: 0.9027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.234971  Sterimol/B1: 3.00277  Sterimol/B2: 3.46242  Sterimol/B3: 3.59456
  Sterimol/B4: 4.12188  Sterimol/L: 10.105 
 
 Surface and Volume Properties
  Accessible surface: 319.826  Positive charged surface: 267.453  Negative charged surface: 52.373  Volume: 142.125
  Hydrophobic surface: 264.024  Hydrophilic surface: 55.802
 
 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


MMs02390353
NCID-ZINC04536499