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PUBCHEM-ZINC05967172

 MMsINC code: MMs03466963
Type: Neutral
Formula: C9H17NO
SMILES:   O(C)C1CC2N(C(C1)CC2)C
InChI:   InChI=1/C9H17NO/c1-10-7-3-4-8(10)6-9(5-7)11-2/h7-9H,3-6H2,1-2H3/t7-,8+,9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.7423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.241 g/mol  logS: -0.73583  SlogP: 1.258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.318346  Sterimol/B1: 3.35366  Sterimol/B2: 3.74771  Sterimol/B3: 3.92745
  Sterimol/B4: 4.11393  Sterimol/L: 10.3549 
 
 Surface and Volume Properties
  Accessible surface: 344.776  Positive charged surface: 302.897  Negative charged surface: 41.8788  Volume: 167.25
  Hydrophobic surface: 341.292  Hydrophilic surface: 3.484
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03466964
PUBCHEM-ZINC05967172