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PUBCHEM-ZINC01998691

 MMsINC code: MMs02841126
Type: Neutral
Formula: C11H17NO3
SMILES:   O(C)c1cc(OC)ccc1C(O)C(N)C
InChI:   InChI=1/C11H17NO3/c1-7(12)11(13)9-5-4-8(14-2)6-10(9)15-3/h4-7,11,13H,12H2,1-3H3/t7-,11+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.261 g/mol  logS: -1.27523  SlogP: 1.1799  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0956028  Sterimol/B1: 3.20753  Sterimol/B2: 3.27801  Sterimol/B3: 3.57339
  Sterimol/B4: 6.26973  Sterimol/L: 13.0898 
 
 Surface and Volume Properties
  Accessible surface: 427.917  Positive charged surface: 335.218  Negative charged surface: 92.6988  Volume: 212.25
  Hydrophobic surface: 316.968  Hydrophilic surface: 110.949
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02841127
PUBCHEM-ZINC01998691