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ENAMINE-ZINC06588608

 MMsINC code: MMs01679658
Type: Ionized
Formula: C23H28NO5-
SMILES:   O(CC)c1cc(NC(=O)c2ccc(cc2C(C)C)C(C)C)c(cc1OC)C(=O)[O-]
InChI:   InChI=1/C23H29NO5/c1-7-29-21-12-19(18(23(26)27)11-20(21)28-6)24-22(25)16-9-8-15(13(2)3)10-17(16)14(4)5/h8-14H,7H2,1-6H3,(H,24,25)(H,26,27)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.9862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.479 g/mol  logS: -7.02141  SlogP: 3.9565  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0856254  Sterimol/B1: 2.64008  Sterimol/B2: 2.69755  Sterimol/B3: 6.1658
  Sterimol/B4: 9.19993  Sterimol/L: 18.3167 
 
 Surface and Volume Properties
  Accessible surface: 714.208  Positive charged surface: 494.671  Negative charged surface: 219.537  Volume: 398.875
  Hydrophobic surface: 517.308  Hydrophilic surface: 196.9
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs01679657
ENAMINE-ZINC06588608