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ACROSORGANICS-ZINC01680693

 MMsINC code: MMs00010752
Type: Neutral
Formula: C9H13N
SMILES:   n1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C9H13N/c1-9(2,3)8-4-6-10-7-5-8/h4-7H,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.3044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 135.21 g/mol  logS: -2.14632  SlogP: 2.3791  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.239096  Sterimol/B1: 2.37564  Sterimol/B2: 2.89988  Sterimol/B3: 4.34512
  Sterimol/B4: 4.87359  Sterimol/L: 9.19356 
 
 Surface and Volume Properties
  Accessible surface: 332.591  Positive charged surface: 242.414  Negative charged surface: 90.177  Volume: 154.5
  Hydrophobic surface: 263.54  Hydrophilic surface: 69.051
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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.