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ENAMINE-ZINC06850856

 MMsINC code: MMs01706024
Type: Ionized
Formula: C24H30NO5-
SMILES:   O(CC)c1cc(C(=O)[O-])c(NC(=O)c2ccc(cc2C(C)C)C(C)C)cc1OCC
InChI:   InChI=1/C24H31NO5/c1-7-29-21-12-19(24(27)28)20(13-22(21)30-8-2)25-23(26)17-10-9-16(14(3)4)11-18(17)15(5)6/h9-15H,7-8H2,1-6H3,(H,25,26)(H,27,28)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.7302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.506 g/mol  logS: -7.34862  SlogP: 4.3466  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0731961  Sterimol/B1: 4.00368  Sterimol/B2: 4.41366  Sterimol/B3: 4.47255
  Sterimol/B4: 7.92148  Sterimol/L: 19.3915 
 
 Surface and Volume Properties
  Accessible surface: 756.567  Positive charged surface: 517.026  Negative charged surface: 239.542  Volume: 417.25
  Hydrophobic surface: 540.46  Hydrophilic surface: 216.107
 
 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:


MMs01706023
ENAMINE-ZINC06850856