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PEPTECH-ZINC02386822

 MMsINC code: MMs02616455
Type: Ionized
Formula: C29H30NO5-
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)/p-1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.1785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.561 g/mol  logS: -7.09223  SlogP: 4.45367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203985  Sterimol/B1: 4.21331  Sterimol/B2: 4.64109  Sterimol/B3: 5.38244
  Sterimol/B4: 8.24397  Sterimol/L: 17.455 
 
 Surface and Volume Properties
  Accessible surface: 702.229  Positive charged surface: 413.26  Negative charged surface: 282.192  Volume: 471.25
  Hydrophobic surface: 539.185  Hydrophilic surface: 163.044
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1
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Parent related molecule:


MMs02616454
PEPTECH-ZINC02386822