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NCID-ZINC01729820

 MMsINC code: MMs02352951
Type: Neutral
Formula: C19H21NO4
SMILES:   O(C)c1ccc2c(C3N(C(C2)c2cc(O)c(OC)cc2C3)C)c1O
InChI:   InChI=1/C19H21NO4/c1-20-13-6-10-4-5-16(23-2)19(22)18(10)14(20)7-11-8-17(24-3)15(21)9-12(11)13/h4-5,8-9,13-14,21-22H,6-7H2,1-3H3/t13-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.38 g/mol  logS: -2.76883  SlogP: 3.13234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.287504  Sterimol/B1: 2.43772  Sterimol/B2: 3.20346  Sterimol/B3: 5.49837
  Sterimol/B4: 8.69869  Sterimol/L: 13.3911 
 
 Surface and Volume Properties
  Accessible surface: 541.558  Positive charged surface: 434.399  Negative charged surface: 107.16  Volume: 306.75
  Hydrophobic surface: 433.38  Hydrophilic surface: 108.178
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs02352952
NCID-ZINC01729820