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NCID-ZINC01635095

 MMsINC code: MMs02278929
Type: Neutral
Formula: C23H21NO4
SMILES:   O1c2c3c(CC(NC3C)C)ccc2-c2c(cc(OC)c3c2cccc3O)C1=O
InChI:   InChI=1/C23H21NO4/c1-11-9-13-7-8-15-20-14-5-4-6-17(25)21(14)18(27-3)10-16(20)23(26)28-22(15)19(13)12(2)24-11/h4-8,10-12,24-25H,9H2,1-3H3/t11-,12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.424 g/mol  logS: -6.83666  SlogP: 4.44427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.031852  Sterimol/B1: 2.82222  Sterimol/B2: 3.60584  Sterimol/B3: 5.29203
  Sterimol/B4: 5.70827  Sterimol/L: 16.8448 
 
 Surface and Volume Properties
  Accessible surface: 596.985  Positive charged surface: 394.871  Negative charged surface: 182.643  Volume: 350.75
  Hydrophobic surface: 442.544  Hydrophilic surface: 154.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02278930
NCID-ZINC01635095