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PEPTECH-ZINC02504872

 MMsINC code: MMs02616560
Type: Ionized
Formula: C29H30NO4-
SMILES:   O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(Cc1ccc(cc1)C(C)(C)C)CC(=O)
[O-]
InChI:   InChI=1/C29H31NO4/c1-29(2,3)20-14-12-19(13-15-20)16-21(17-27(31)32)30-28(33)34-18-26-24-10-6-4-8-22(24)23-9-5-7-11-25(23)26/h4-15,21,26H,16-18H2,1-3H3,(H,30,33)(H,31,32)/p-1/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.0184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.562 g/mol  logS: -8.0798  SlogP: 4.57387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157309  Sterimol/B1: 2.37258  Sterimol/B2: 2.45599  Sterimol/B3: 6.05124
  Sterimol/B4: 10.8663  Sterimol/L: 17.185 
 
 Surface and Volume Properties
  Accessible surface: 698.855  Positive charged surface: 408.227  Negative charged surface: 282.096  Volume: 460.25
  Hydrophobic surface: 529.783  Hydrophilic surface: 169.072
 
 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:


MMs02616559
PEPTECH-ZINC02504872