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PEPTECH-ZINC02556733

 MMsINC code: MMs02616658
Type: Ionized
Formula: C30H24NO4-
SMILES:   O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(Cc1ccc(cc1)-c1ccccc1)C(=O)
[O-]
InChI:   InChI=1/C30H25NO4/c32-29(33)28(18-20-14-16-22(17-15-20)21-8-2-1-3-9-21)31-30(34)35-19-27-25-12-6-4-10-23(25)24-11-5-7-13-26(24)27/h1-17,27-28H,18-19H2,(H,31,34)(H,32,33)/p-1/t28-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.2683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.525 g/mol  logS: -8.60468  SlogP: 4.55327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177308  Sterimol/B1: 2.47558  Sterimol/B2: 3.01721  Sterimol/B3: 5.86901
  Sterimol/B4: 12.8055  Sterimol/L: 15.486 
 
 Surface and Volume Properties
  Accessible surface: 695.165  Positive charged surface: 370.615  Negative charged surface: 313.778  Volume: 455.375
  Hydrophobic surface: 572.502  Hydrophilic surface: 122.663
 
 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:


MMs02616657
PEPTECH-ZINC02556733