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PUBCHEM-ZINC03636527

 MMsINC code: MMs03030027
Type: Neutral
Formula: C10H13NO
SMILES:   O(C)c1ccc(cc1)C1CNC1
InChI:   InChI=1/C10H13NO/c1-12-10-4-2-8(3-5-10)9-6-11-7-9/h2-5,9,11H,6-7H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.0387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.22 g/mol  logS: -1.26063  SlogP: 1.382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0770484  Sterimol/B1: 2.3432  Sterimol/B2: 3.17596  Sterimol/B3: 3.49144
  Sterimol/B4: 4.90167  Sterimol/L: 12.4505 
 
 Surface and Volume Properties
  Accessible surface: 374.062  Positive charged surface: 208.421  Negative charged surface: 85.9839  Volume: 172.125
  Hydrophobic surface: 295.294  Hydrophilic surface: 78.768
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03030028
PUBCHEM-ZINC03636527