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NCID-ZINC01707599

 MMsINC code: MMs02335772
Type: Neutral
Formula: C9H15NO
SMILES:   O=C1CC2N(C(C1)CC2)CC
InChI:   InChI=1/C9H15NO/c1-2-10-7-3-4-8(10)6-9(11)5-7/h7-8H,2-6H2,1H3/t7-,8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.225 g/mol  logS: -0.61205  SlogP: 1.2022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.363232  Sterimol/B1: 3.36903  Sterimol/B2: 3.53864  Sterimol/B3: 3.97517
  Sterimol/B4: 4.29207  Sterimol/L: 10.4668 
 
 Surface and Volume Properties
  Accessible surface: 340.714  Positive charged surface: 244.484  Negative charged surface: 96.2306  Volume: 162.875
  Hydrophobic surface: 277.466  Hydrophilic surface: 63.248
 
 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


MMs02335773
NCID-ZINC01707599