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PUBCHEM-ZINC02386928

 MMsINC code: MMs02886590
Type: Neutral
Formula: C24H29NO5
SMILES:   O(C(C)(C)C)C(C(NC(OCC1c2c(-c3c1cccc3)cccc2)=O)CC(O)=O)C
InChI:   InChI=1/C24H29NO5/c1-15(30-24(2,3)4)21(13-22(26)27)25-23(28)29-14-20-18-11-7-5-9-16(18)17-10-6-8-12-19(17)20/h5-12,15,20-21H,13-14H2,1-4H3,(H,25,28)(H,26,27)/t15-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.8765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.498 g/mol  logS: -5.42188  SlogP: 4.572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0488811  Sterimol/B1: 2.54727  Sterimol/B2: 4.51453  Sterimol/B3: 5.46797
  Sterimol/B4: 7.07445  Sterimol/L: 18.5779 
 
 Surface and Volume Properties
  Accessible surface: 696.677  Positive charged surface: 420.336  Negative charged surface: 267.162  Volume: 406.75
  Hydrophobic surface: 512.466  Hydrophilic surface: 184.211
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02886591
PUBCHEM-ZINC02386928