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NCID-ZINC01854990

 MMsINC code: MMs02371766
Type: Neutral
Formula: C9H17NO
SMILES:   OC1(CC2N(C(C1)CC2)C)C
InChI:   InChI=1/C9H17NO/c1-9(11)5-7-3-4-8(6-9)10(7)2/h7-8,11H,3-6H2,1-2H3/t7-,8+,9-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.9912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.241 g/mol  logS: -0.71786  SlogP: 0.994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.37022  Sterimol/B1: 3.00912  Sterimol/B2: 3.12113  Sterimol/B3: 4.31387
  Sterimol/B4: 4.35941  Sterimol/L: 9.26485 
 
 Surface and Volume Properties
  Accessible surface: 339.103  Positive charged surface: 272.766  Negative charged surface: 66.3367  Volume: 166
  Hydrophobic surface: 280.646  Hydrophilic surface: 58.457
 
 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


MMs02371767
NCID-ZINC01854990