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CHEMSTAR-ZINC02321945

 MMsINC code: MMs01081036
Type: Neutral
Formula: C11H16NO2+
SMILES:   O(C(=O)C[N+](CC#CC)(C)C)CC#C
InChI:   InChI=1/C11H16NO2/c1-5-7-8-12(3,4)10-11(13)14-9-6-2/h2H,8-10H2,1,3-4H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.9639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.254 g/mol  logS: -1.93392  SlogP: 0.262516  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0669239  Sterimol/B1: 2.49247  Sterimol/B2: 3.39434  Sterimol/B3: 3.7395
  Sterimol/B4: 3.96873  Sterimol/L: 16.5503 
 
 Surface and Volume Properties
  Accessible surface: 452  Positive charged surface: 298.68  Negative charged surface: 153.32  Volume: 211.625
  Hydrophobic surface: 326.194  Hydrophilic surface: 125.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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: no related molecules available.