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PUBCHEM-ZINC01845194

 MMsINC code: MMs02823629
Type: Neutral
Formula: C25H25NO4
SMILES:   O(Cc1ccccc1)c1ccc(cc1)CC(NC(=O)CCc1ccccc1)C(O)=O
InChI:   InChI=1/C25H25NO4/c27-24(16-13-19-7-3-1-4-8-19)26-23(25(28)29)17-20-11-14-22(15-12-20)30-18-21-9-5-2-6-10-21/h1-12,14-15,23H,13,16-18H2,(H,26,27)(H,28,29)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.478 g/mol  logS: -5.11789  SlogP: 4.27664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0466024  Sterimol/B1: 2.38802  Sterimol/B2: 3.16965  Sterimol/B3: 4.03464
  Sterimol/B4: 11.9948  Sterimol/L: 19.1374 
 
 Surface and Volume Properties
  Accessible surface: 734.774  Positive charged surface: 423.437  Negative charged surface: 311.337  Volume: 402.25
  Hydrophobic surface: 609.2  Hydrophilic surface: 125.574
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02823630
PUBCHEM-ZINC01845194