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PEPTECH-ZINC02526282

 MMsINC code: MMs02616596
Type: Neutral
Formula: C25H23NO5
SMILES:   O(C)c1ccc(cc1)CC(NC(OCC1c2c(-c3c1cccc3)cccc2)=O)C(O)=O
InChI:   InChI=1/C25H23NO5/c1-30-17-12-10-16(11-13-17)14-23(24(27)28)26-25(29)31-15-22-20-8-4-2-6-18(20)19-7-3-5-9-21(19)22/h2-13,22-23H,14-15H2,1H3,(H,26,29)(H,27,28)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.9152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.461 g/mol  logS: -5.96823  SlogP: 4.22957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.098192  Sterimol/B1: 2.42957  Sterimol/B2: 3.56908  Sterimol/B3: 5.10525
  Sterimol/B4: 9.66771  Sterimol/L: 17.3824 
 
 Surface and Volume Properties
  Accessible surface: 720.001  Positive charged surface: 429.131  Negative charged surface: 281.047  Volume: 398.75
  Hydrophobic surface: 588.421  Hydrophilic surface: 131.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02616597
PEPTECH-ZINC02526282