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ENAMINE-ZINC05029932

 MMsINC code: MMs01577415
Type: Neutral
Formula: C24H34N2O5
SMILES:   O(C)c1c(OC)cc(cc1OC)COCC(O)CN1CCN(CC1)Cc1ccccc1
InChI:   InChI=1/C24H34N2O5/c1-28-22-13-20(14-23(29-2)24(22)30-3)17-31-18-21(27)16-26-11-9-25(10-12-26)15-19-7-5-4-6-8-19/h4-8,13-14,21,27H,9-12,15-18H2,1-3H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.545 g/mol  logS: -3.1622  SlogP: 2.9405  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0532362  Sterimol/B1: 2.22005  Sterimol/B2: 2.70762  Sterimol/B3: 5.86745
  Sterimol/B4: 8.63275  Sterimol/L: 21.2517 
 
 Surface and Volume Properties
  Accessible surface: 798.006  Positive charged surface: 646.489  Negative charged surface: 151.517  Volume: 436.375
  Hydrophobic surface: 716.634  Hydrophilic surface: 81.372
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  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


MMs01577416
ENAMINE-ZINC05029932