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IBS-ZINC06662054

 MMsINC code: MMs01962420
Type: Neutral
Formula: C23H25NO5
SMILES:   O\1c2c(C(=O)/C/1=C\c1cc(OC)ccc1OC)c(cc(O)c2CN1CCCC1)C
InChI:   InChI=1/C23H25NO5/c1-14-10-18(25)17(13-24-8-4-5-9-24)23-21(14)22(26)20(29-23)12-15-11-16(27-2)6-7-19(15)28-3/h6-7,10-12,25H,4-5,8-9,13H2,1-3H3/b20-12-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.455 g/mol  logS: -5.18505  SlogP: 4.19622  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0506356  Sterimol/B1: 2.07005  Sterimol/B2: 3.48448  Sterimol/B3: 3.75162
  Sterimol/B4: 11.2312  Sterimol/L: 14.9661 
 
 Surface and Volume Properties
  Accessible surface: 649.291  Positive charged surface: 486.149  Negative charged surface: 163.142  Volume: 380.75
  Hydrophobic surface: 568.801  Hydrophilic surface: 80.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01962421
IBS-ZINC06662054