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ASINEX-ZINC04817624

 MMsINC code: MMs00373844
Type: Neutral
Formula: C19H21NO4
SMILES:   O(C)C1=CC23c4c(CC(N(CC2)C)C3=CC1=O)ccc(OC)c4O
InChI:   InChI=1/C19H21NO4/c1-20-7-6-19-10-16(24-3)14(21)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9-10,13,22H,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)=132.789 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: 0.232811  Sterimol/B1: 2.35213  Sterimol/B2: 3.30251  Sterimol/B3: 4.76924
  Sterimol/B4: 9.4436  Sterimol/L: 13.0938 
 
 Surface and Volume Properties
  Accessible surface: 524.682  Positive charged surface: 411.928  Negative charged surface: 112.754  Volume: 304.625
  Hydrophobic surface: 431.901  Hydrophilic surface: 92.781
 
 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


MMs00373845
ASINEX-ZINC04817624