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PEPTECH-ZINC02505611

 MMsINC code: MMs02616567
Type: Neutral
Formula: C24H21NO5
SMILES:   Oc1ccccc1C(NC(OCC1c2c(-c3c1cccc3)cccc2)=O)CC(O)=O
InChI:   InChI=1/C24H21NO5/c26-22-12-6-5-11-19(22)21(13-23(27)28)25-24(29)30-14-20-17-9-3-1-7-15(17)16-8-2-4-10-18(16)20/h1-12,20-21,26H,13-14H2,(H,25,29)(H,27,28)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.6758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.434 g/mol  logS: -5.37635  SlogP: 4.5422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0599147  Sterimol/B1: 3.32862  Sterimol/B2: 3.37458  Sterimol/B3: 4.7894
  Sterimol/B4: 8.94158  Sterimol/L: 16.443 
 
 Surface and Volume Properties
  Accessible surface: 674.443  Positive charged surface: 381.505  Negative charged surface: 283.413  Volume: 380.25
  Hydrophobic surface: 513.274  Hydrophilic surface: 161.169
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02616568
PEPTECH-ZINC02505611