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PUBCHEM-ZINC05019775

 MMsINC code: MMs03190047
Type: Neutral
Formula: C10H15NO2
SMILES:   O(C)c1cc(cc(OC)c1)CCN
InChI:   InChI=1/C10H15NO2/c1-12-9-5-8(3-4-11)6-10(7-9)13-2/h5-7H,3-4,11H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.7719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.235 g/mol  logS: -1.21203  SlogP: 1.20497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0562005  Sterimol/B1: 2.47129  Sterimol/B2: 2.50172  Sterimol/B3: 2.97564
  Sterimol/B4: 7.09222  Sterimol/L: 11.8382 
 
 Surface and Volume Properties
  Accessible surface: 410.858  Positive charged surface: 334.006  Negative charged surface: 76.8518  Volume: 188
  Hydrophobic surface: 322.041  Hydrophilic surface: 88.817
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03190048
PUBCHEM-ZINC05019775