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ACROSORGANICS-ZINC00391176

 MMsINC code: MMs00007266
Type: Neutral
Formula: C10H13NO
SMILES:   O(C)c1cc2CCCNc2cc1
InChI:   InChI=1/C10H13NO/c1-12-9-4-5-10-8(7-9)3-2-6-11-10/h4-5,7,11H,2-3,6H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.8645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.22 g/mol  logS: -1.61736  SlogP: 2.05327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.040816  Sterimol/B1: 2.88209  Sterimol/B2: 2.97049  Sterimol/B3: 3.53254
  Sterimol/B4: 4.37632  Sterimol/L: 12.0234 
 
 Surface and Volume Properties
  Accessible surface: 364.55  Positive charged surface: 288.866  Negative charged surface: 75.6834  Volume: 171.375
  Hydrophobic surface: 319.076  Hydrophilic surface: 45.474
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00007267
ACROSORGANICS-ZINC00391176