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NCID-ZINC01669846

 MMsINC code: MMs02305935
Type: Neutral
Formula: C7H17NO
SMILES:   OC(C(NCCC)C)C
InChI:   InChI=1/C7H17NO/c1-4-5-8-6(2)7(3)9/h6-9H,4-5H2,1-3H3/t6-,7+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.5719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 131.219 g/mol  logS: -0.33834  SlogP: 0.7553  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109665  Sterimol/B1: 2.90348  Sterimol/B2: 3.37516  Sterimol/B3: 3.63261
  Sterimol/B4: 3.63768  Sterimol/L: 12.0055 
 
 Surface and Volume Properties
  Accessible surface: 354.5  Positive charged surface: 263.096  Negative charged surface: 91.4035  Volume: 155.375
  Hydrophobic surface: 237.508  Hydrophilic surface: 116.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02305936
NCID-ZINC01669846