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NCID-ZINC01854990

 MMsINC code: MMs02371767
Type: Ionized
Formula: C9H18NO+
SMILES:   OC1(CC2[NH+](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/p+1/t7-,8+,9-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.2529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.249 g/mol  logS: -0.69347  SlogP: -0.4231  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.367305  Sterimol/B1: 3.08531  Sterimol/B2: 3.36914  Sterimol/B3: 3.68864
  Sterimol/B4: 4.17379  Sterimol/L: 9.49143 
 
 Surface and Volume Properties
  Accessible surface: 344.003  Positive charged surface: 283.412  Negative charged surface: 60.5911  Volume: 172.125
  Hydrophobic surface: 258.985  Hydrophilic surface: 85.018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02371766
NCID-ZINC01854990