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IBS-ZINC02131042

 MMsINC code: MMs01792905
Type: Neutral
Formula: C23H32N2O5
SMILES:   O1c2c(OC1)cc1c(C(N(CC1)C)CC(NC=O)(C(=O)CC1CCCC1)C)c2OC
InChI:   InChI=1/C23H32N2O5/c1-23(24-13-26,19(27)10-15-6-4-5-7-15)12-17-20-16(8-9-25(17)2)11-18-21(22(20)28-3)30-14-29-18/h11,13,15,17H,4-10,12,14H2,1-3H3,(H,24,26)/t17-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=210.475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.518 g/mol  logS: -4.54283  SlogP: 3.09257  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.16626  Sterimol/B1: 3.19945  Sterimol/B2: 6.10581  Sterimol/B3: 6.30257
  Sterimol/B4: 6.38133  Sterimol/L: 14.9925 
 
 Surface and Volume Properties
  Accessible surface: 632.131  Positive charged surface: 505.467  Negative charged surface: 126.664  Volume: 395.875
  Hydrophobic surface: 522.538  Hydrophilic surface: 109.593
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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


MMs01792906
IBS-ZINC02131042