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PEPTECH-ZINC02243990

 MMsINC code: MMs02616193
Type: Ionized
Formula: C25H21N2O5-
SMILES:   O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(Cc1ccc(cc1)C(=O)N)C(=O)[O-
]
InChI:   InChI=1/C25H22N2O5/c26-23(28)16-11-9-15(10-12-16)13-22(24(29)30)27-25(31)32-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-12,21-22H,13-14H2,(H2,26,28)(H,27,31)(H,29,30)/p-1/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.9543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.452 g/mol  logS: -6.43042  SlogP: 1.98517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0612731  Sterimol/B1: 2.88407  Sterimol/B2: 3.4434  Sterimol/B3: 3.82044
  Sterimol/B4: 10.1717  Sterimol/L: 15.0329 
 
 Surface and Volume Properties
  Accessible surface: 700.141  Positive charged surface: 379.868  Negative charged surface: 310.723  Volume: 402.5
  Hydrophobic surface: 478.24  Hydrophilic surface: 221.901
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs02616192
PEPTECH-ZINC02243990