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IBS-ZINC04029159

 MMsINC code: MMs01875778
Type: Neutral
Formula: C21H25NO4
SMILES:   O1c2c(OC1)cc1c(C(N(CC1)C)CC(O)Cc1ccccc1)c2OC
InChI:   InChI=1/C21H25NO4/c1-22-9-8-15-11-18-20(26-13-25-18)21(24-2)19(15)17(22)12-16(23)10-14-6-4-3-5-7-14/h3-7,11,16-17,23H,8-10,12-13H2,1-2H3/t16-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.434 g/mol  logS: -3.27428  SlogP: 3.04204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.30332  Sterimol/B1: 2.154  Sterimol/B2: 4.82761  Sterimol/B3: 5.11442
  Sterimol/B4: 9.92494  Sterimol/L: 12.9988 
 
 Surface and Volume Properties
  Accessible surface: 590.269  Positive charged surface: 444.467  Negative charged surface: 145.802  Volume: 346.125
  Hydrophobic surface: 528.284  Hydrophilic surface: 61.985
 
 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


MMs01875779
IBS-ZINC04029159