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ASINEX-ZINC00187590

 MMsINC code: MMs00087989
Type: Neutral
Formula: C18H21NO4
SMILES:   O(C)c1ccc(cc1O)C1NCCc2c1cc(OC)c(OC)c2
InChI:   InChI=1/C18H21NO4/c1-21-15-5-4-12(8-14(15)20)18-13-10-17(23-3)16(22-2)9-11(13)6-7-19-18/h4-5,8-10,18-20H,6-7H2,1-3H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.369 g/mol  logS: -2.86634  SlogP: 2.74857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164504  Sterimol/B1: 2.19473  Sterimol/B2: 5.89443  Sterimol/B3: 5.90266
  Sterimol/B4: 5.98807  Sterimol/L: 15.2302 
 
 Surface and Volume Properties
  Accessible surface: 557.509  Positive charged surface: 445.543  Negative charged surface: 111.966  Volume: 304.25
  Hydrophobic surface: 471.288  Hydrophilic surface: 86.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00087990
ASINEX-ZINC00187590