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AURORAFEINCHEMIE-ZINC01713157

 MMsINC code: MMs00448853
Type: Neutral
Formula: C11H17NO2
SMILES:   O(C)c1cc(ccc1OC)CCNC
InChI:   InChI=1/C11H17NO2/c1-12-7-6-9-4-5-10(13-2)11(8-9)14-3/h4-5,8,12H,6-7H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.5009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.262 g/mol  logS: -1.28761  SlogP: 1.46567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0727087  Sterimol/B1: 2.1507  Sterimol/B2: 3.62018  Sterimol/B3: 4.14515
  Sterimol/B4: 5.91078  Sterimol/L: 14.2589 
 
 Surface and Volume Properties
  Accessible surface: 443.49  Positive charged surface: 377.969  Negative charged surface: 65.5213  Volume: 207
  Hydrophobic surface: 400.321  Hydrophilic surface: 43.169
 
 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


MMs00448854
AURORAFEINCHEMIE-ZINC01713157