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PUBCHEM-ZINC02016171

 MMsINC code: MMs02852282
Type: Neutral
Formula: C12H17NO2
SMILES:   O(C)c1c2CCC(N)Cc2ccc1OC
InChI:   InChI=1/C12H17NO2/c1-14-11-6-3-8-7-9(13)4-5-10(8)12(11)15-2/h3,6,9H,4-5,7,13H2,1-2H3/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.5383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.273 g/mol  logS: -1.59767  SlogP: 1.51974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0531166  Sterimol/B1: 2.75686  Sterimol/B2: 3.09214  Sterimol/B3: 3.41462
  Sterimol/B4: 6.31313  Sterimol/L: 13.2133 
 
 Surface and Volume Properties
  Accessible surface: 423.593  Positive charged surface: 346.374  Negative charged surface: 77.2191  Volume: 210.5
  Hydrophobic surface: 348.733  Hydrophilic surface: 74.86
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs02852283
PUBCHEM-ZINC02016171