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ENAMINE-ZINC06550244

 MMsINC code: MMs01671011
Type: Ionized
Formula: C23H28NO5-
SMILES:   O(CC)c1cc(C(=O)[O-])c(NC(=O)c2ccc(cc2C(C)C)C(C)C)cc1OC
InChI:   InChI=1/C23H29NO5/c1-7-29-21-11-18(23(26)27)19(12-20(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)=78.996 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: 0.0702121  Sterimol/B1: 4.13922  Sterimol/B2: 4.30863  Sterimol/B3: 4.36256
  Sterimol/B4: 6.96901  Sterimol/L: 19.5361 
 
 Surface and Volume Properties
  Accessible surface: 721.046  Positive charged surface: 495.381  Negative charged surface: 225.665  Volume: 397
  Hydrophobic surface: 521.831  Hydrophilic surface: 199.215
 
 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:


MMs01671010
ENAMINE-ZINC06550244