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PUBCHEM-ZINC04102401

 MMsINC code: MMs03091866
Type: Neutral
Formula: C16H17NO3
SMILES:   O1c2c(OC1)cc1c(C34C(N(CC3)C1)CC(O)C=C4)c2
InChI:   InChI=1/C16H17NO3/c18-11-1-2-16-3-4-17(15(16)6-11)8-10-5-13-14(7-12(10)16)20-9-19-13/h1-2,5,7,11,15,18H,3-4,6,8-9H2/t11-,15+,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.0663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.316 g/mol  logS: -2.14892  SlogP: 1.8282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157397  Sterimol/B1: 2.83572  Sterimol/B2: 3.37383  Sterimol/B3: 4.70077
  Sterimol/B4: 5.74187  Sterimol/L: 13.2602 
 
 Surface and Volume Properties
  Accessible surface: 454.48  Positive charged surface: 342.715  Negative charged surface: 111.764  Volume: 250.875
  Hydrophobic surface: 322.871  Hydrophilic surface: 131.609
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03091867
PUBCHEM-ZINC04102401