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NCID-ZINC04577481

 MMsINC code: MMs02391511
Type: Neutral
Formula: C23H23NO5
SMILES:   O(Cc1ccccc1)c1cc(ccc1OCc1ccccc1)C(O)C(N)C(O)=O
InChI:   InChI=1/C23H23NO5/c24-21(23(26)27)22(25)18-11-12-19(28-14-16-7-3-1-4-8-16)20(13-18)29-15-17-9-5-2-6-10-17/h1-13,21-22,25H,14-15,24H2,(H,26,27)/t21-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.439 g/mol  logS: -4.47966  SlogP: 3.9182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0889  Sterimol/B1: 2.097  Sterimol/B2: 3.58772  Sterimol/B3: 3.96961
  Sterimol/B4: 10.5875  Sterimol/L: 17.5894 
 
 Surface and Volume Properties
  Accessible surface: 709.434  Positive charged surface: 413.138  Negative charged surface: 296.295  Volume: 378
  Hydrophobic surface: 528.292  Hydrophilic surface: 181.142
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02391512
NCID-ZINC04577481