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PUBCHEM-ZINC02903136

 MMsINC code: MMs02956706
Type: Neutral
Formula: C11H17NO2
SMILES:   O(C)c1cc(OC)ccc1CNCC
InChI:   InChI=1/C11H17NO2/c1-4-12-8-9-5-6-10(13-2)7-11(9)14-3/h5-7,12H,4,8H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.5466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.262 g/mol  logS: -1.55335  SlogP: 2.0797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0743081  Sterimol/B1: 2.12316  Sterimol/B2: 3.27066  Sterimol/B3: 4.23586
  Sterimol/B4: 6.16891  Sterimol/L: 14.3413 
 
 Surface and Volume Properties
  Accessible surface: 445.539  Positive charged surface: 365.973  Negative charged surface: 79.5659  Volume: 208.375
  Hydrophobic surface: 388.739  Hydrophilic surface: 56.8
 
 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


MMs02956707
PUBCHEM-ZINC02903136