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PEPTECH-ZINC02567629

 MMsINC code: MMs02616684
Type: Ionized
Formula: C30H24NO4-
SMILES:   O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(C(c1ccccc1)c1ccccc1)C(=O)[
O-]
InChI:   InChI=1/C30H25NO4/c32-29(33)28(27(20-11-3-1-4-12-20)21-13-5-2-6-14-21)31-30(34)35-19-26-24-17-9-7-15-22(24)23-16-8-10-18-25(23)26/h1-18,26-28H,19H2,(H,31,34)(H,32,33)/p-1/t28-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.525 g/mol  logS: -7.82076  SlogP: 4.4757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0541983  Sterimol/B1: 3.46192  Sterimol/B2: 4.55448  Sterimol/B3: 5.60068
  Sterimol/B4: 6.70012  Sterimol/L: 19.3939 
 
 Surface and Volume Properties
  Accessible surface: 752.158  Positive charged surface: 397.53  Negative charged surface: 343.982  Volume: 454.875
  Hydrophobic surface: 645.784  Hydrophilic surface: 106.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 0
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Parent related molecule:


MMs02616683
PEPTECH-ZINC02567629