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AURORAFEINCHEMIE-ZINC02146700

 MMsINC code: MMs00451561
Type: Neutral
Formula: C19H21NO4
SMILES:   O(C)C1=CC23c4c(CC(N(CC2)C)C3=CC1=O)ccc(O)c4OC
InChI:   InChI=1/C19H21NO4/c1-20-7-6-19-10-16(23-2)15(22)9-12(19)13(20)8-11-4-5-14(21)18(24-3)17(11)19/h4-5,9-10,13,21H,6-8H2,1-3H3/t13-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.05 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.38 g/mol  logS: -2.87766  SlogP: 1.93817  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.291017  Sterimol/B1: 3.08289  Sterimol/B2: 4.87817  Sterimol/B3: 5.19562
  Sterimol/B4: 6.40104  Sterimol/L: 12.8644 
 
 Surface and Volume Properties
  Accessible surface: 509.74  Positive charged surface: 389.719  Negative charged surface: 120.022  Volume: 306.125
  Hydrophobic surface: 402.413  Hydrophilic surface: 107.327
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00451562
AURORAFEINCHEMIE-ZINC02146700