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AURORAFEINCHEMIE-ZINC01651264

 MMsINC code: MMs00448731
Type: Neutral
Formula: C20H23NO4
SMILES:   O(C)c1c2-c3c4C(N(CCc4cc(OC)c3O)C)Cc2ccc1OC
InChI:   InChI=1/C20H23NO4/c1-21-8-7-12-10-15(24-3)19(22)18-16(12)13(21)9-11-5-6-14(23-2)20(25-4)17(11)18/h5-6,10,13,22H,7-9H2,1-4H3/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=197.768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.407 g/mol  logS: -3.83964  SlogP: 3.26554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0669042  Sterimol/B1: 1.969  Sterimol/B2: 3.20149  Sterimol/B3: 3.43505
  Sterimol/B4: 10.8038  Sterimol/L: 14.1609 
 
 Surface and Volume Properties
  Accessible surface: 563.41  Positive charged surface: 483.568  Negative charged surface: 74.1691  Volume: 326.875
  Hydrophobic surface: 522.997  Hydrophilic surface: 40.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs00448732
AURORAFEINCHEMIE-ZINC01651264