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PUBCHEM-ZINC05913860

 MMsINC code: MMs03442179
Type: Neutral
Formula: C18H19NO3
SMILES:   O(C)c1ccc2c(-c3cc(O)cc4CCN(C(C2)c34)C)c1O
InChI:   InChI=1/C18H19NO3/c1-19-6-5-11-7-12(20)9-13-16(11)14(19)8-10-3-4-15(22-2)18(21)17(10)13/h3-4,7,9,14,20-21H,5-6,8H2,1-2H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.354 g/mol  logS: -3.37693  SlogP: 2.95394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0378302  Sterimol/B1: 1.969  Sterimol/B2: 3.11818  Sterimol/B3: 3.12245
  Sterimol/B4: 9.36715  Sterimol/L: 14.4693 
 
 Surface and Volume Properties
  Accessible surface: 510.223  Positive charged surface: 387.136  Negative charged surface: 114.058  Volume: 284.125
  Hydrophobic surface: 413.813  Hydrophilic surface: 96.41
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03442180
PUBCHEM-ZINC05913860