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ENAMINE-ZINC06850856

 MMsINC code: MMs01706023
Type: Neutral
Formula: C24H31NO5
SMILES:   O(CC)c1cc(C(O)=O)c(NC(=O)c2ccc(cc2C(C)C)C(C)C)cc1OCC
InChI:   InChI=1/C24H31NO5/c1-7-29-21-12-19(24(27)28)20(13-22(21)30-8-2)25-23(26)17-10-9-16(14(3)4)11-18(17)15(5)6/h9-15H,7-8H2,1-6H3,(H,25,26)(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.6 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.514 g/mol  logS: -7.08817  SlogP: 5.6813  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0360156  Sterimol/B1: 3.68546  Sterimol/B2: 3.87721  Sterimol/B3: 5.48199
  Sterimol/B4: 7.66702  Sterimol/L: 19.5496 
 
 Surface and Volume Properties
  Accessible surface: 738.823  Positive charged surface: 516.783  Negative charged surface: 222.04  Volume: 415
  Hydrophobic surface: 497.391  Hydrophilic surface: 241.432
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01706024
ENAMINE-ZINC06850856