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ENAMINE-ZINC07060668

 MMsINC code: MMs01721600
Type: Neutral
Formula: C25H35NO4
SMILES:   O(C)c1ccc(cc1)C(OCC(O)CNC1CCCCC1C)c1ccc(OC)cc1
InChI:   InChI=1/C25H35NO4/c1-18-6-4-5-7-24(18)26-16-21(27)17-30-25(19-8-12-22(28-2)13-9-19)20-10-14-23(29-3)15-11-20/h8-15,18,21,24-27H,4-7,16-17H2,1-3H3/t18-,21-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.558 g/mol  logS: -4.60705  SlogP: 4.4345  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0844708  Sterimol/B1: 2.31171  Sterimol/B2: 5.42931  Sterimol/B3: 6.24753
  Sterimol/B4: 8.98589  Sterimol/L: 19.207 
 
 Surface and Volume Properties
  Accessible surface: 764.743  Positive charged surface: 570.504  Negative charged surface: 194.239  Volume: 429.125
  Hydrophobic surface: 681.312  Hydrophilic surface: 83.431
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs01721601
ENAMINE-ZINC07060668