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ACROSORGANICS-ZINC02386537

 MMsINC code: MMs00013516
Type: Tautomer
Formula: C11H15N
SMILES:   N(C(C)c1ccccc1)CC=C
InChI:   InChI=1/C11H15N/c1-3-9-12-10(2)11-7-5-4-6-8-11/h3-8,10,12H,1,9H2,2H3/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.1097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.248 g/mol  logS: -1.94882  SlogP: 2.6187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160266  Sterimol/B1: 2.20081  Sterimol/B2: 2.4801  Sterimol/B3: 4.29211
  Sterimol/B4: 5.57104  Sterimol/L: 12.6164 
 
 Surface and Volume Properties
  Accessible surface: 406.02  Positive charged surface: 238.626  Negative charged surface: 167.394  Volume: 187.375
  Hydrophobic surface: 312.934  Hydrophilic surface: 93.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00013515
ACROSORGANICS-ZINC02386537