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PEPTECH-ZINC02385965

 MMsINC code: MMs02616436
Type: Neutral
Formula: C29H25NO4
SMILES:   O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(Cc1cc2c(cc1)cccc2)CC(O)=O
InChI:   InChI=1/C29H25NO4/c31-28(32)17-22(16-19-13-14-20-7-1-2-8-21(20)15-19)30-29(33)34-18-27-25-11-5-3-9-23(25)24-10-4-6-12-26(24)27/h1-15,22,27H,16-18H2,(H,30,33)(H,31,32)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.1215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.522 g/mol  logS: -7.67765  SlogP: 5.76427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138034  Sterimol/B1: 2.5208  Sterimol/B2: 4.09745  Sterimol/B3: 5.32526
  Sterimol/B4: 11.8821  Sterimol/L: 16.2323 
 
 Surface and Volume Properties
  Accessible surface: 757.946  Positive charged surface: 416.668  Negative charged surface: 321.819  Volume: 435.625
  Hydrophobic surface: 635.584  Hydrophilic surface: 122.362
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02616437
PEPTECH-ZINC02385965