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PUBCHEM-ZINC05966755

 MMsINC code: MMs03466531
Type: Neutral
Formula: C17H19NO3
SMILES:   O1c2c3C45C(C(N(CC4)C)Cc3ccc2O)C(O)C=CC15
InChI:   InChI=1/C17H19NO3/c1-18-7-6-17-13-5-4-11(19)15(17)10(18)8-9-2-3-12(20)16(21-13)14(9)17/h2-5,10-11,13,15,19-20H,6-8H2,1H3/t10-,11+,13+,15-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.3165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.343 g/mol  logS: -1.96712  SlogP: 1.19807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.435765  Sterimol/B1: 4.28844  Sterimol/B2: 4.32895  Sterimol/B3: 4.48627
  Sterimol/B4: 5.26771  Sterimol/L: 11.9216 
 
 Surface and Volume Properties
  Accessible surface: 456.331  Positive charged surface: 342.494  Negative charged surface: 113.836  Volume: 264
  Hydrophobic surface: 320.526  Hydrophilic surface: 135.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs03466532
PUBCHEM-ZINC05966755