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ASINEX-ZINC01702144

 MMsINC code: MMs00255822
Type: Neutral
Formula: C11H17NO3
SMILES:   O(C)c1cc(ccc1OC)CNCCO
InChI:   InChI=1/C11H17NO3/c1-14-10-4-3-9(7-11(10)15-2)8-12-5-6-13/h3-4,7,12-13H,5-6,8H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.3723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.261 g/mol  logS: -1.0236  SlogP: 1.0521  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0890754  Sterimol/B1: 2.3661  Sterimol/B2: 3.00114  Sterimol/B3: 4.00087
  Sterimol/B4: 7.18487  Sterimol/L: 14.239 
 
 Surface and Volume Properties
  Accessible surface: 466.086  Positive charged surface: 387.227  Negative charged surface: 78.8589  Volume: 215.75
  Hydrophobic surface: 376.546  Hydrophilic surface: 89.54
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00255823
ASINEX-ZINC01702144