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PEPTECH-ZINC02386822

 MMsINC code: MMs02616454
Type: Neutral
Formula: C29H31NO5
SMILES:   O(C(C)(C)C)c1ccc(cc1)CC(NC(OCC1c2c(-c3c1cccc3)cccc2)=O)CC(O)
=O
InChI:   InChI=1/C29H31NO5/c1-29(2,3)35-21-14-12-19(13-15-21)16-20(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/h4-15,20,26H,16-18H2,1-3H3,(H,30,33)(H,31,32)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 473.569 g/mol  logS: -6.83178  SlogP: 5.78837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.075931  Sterimol/B1: 2.26876  Sterimol/B2: 4.0027  Sterimol/B3: 5.88905
  Sterimol/B4: 11.0356  Sterimol/L: 18.3881 
 
 Surface and Volume Properties
  Accessible surface: 779.36  Positive charged surface: 468.9  Negative charged surface: 300.772  Volume: 465.125
  Hydrophobic surface: 597.242  Hydrophilic surface: 182.118
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02616455
PEPTECH-ZINC02386822