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CHEMDIV-ZINC04180559

 MMsINC code: MMs00931156
Type: Neutral
Formula: C21H25NO5
SMILES:   O(C)c1cccc(C2NC(C(C)C(=O)C2C)c2cccc(OC)c2O)c1O
InChI:   InChI=1/C21H25NO5/c1-11-17(13-7-5-9-15(26-3)20(13)24)22-18(12(2)19(11)23)14-8-6-10-16(27-4)21(14)25/h5-12,17-18,22,24-25H,1-4H3/t11-,12-,17-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.433 g/mol  logS: -2.91771  SlogP: 3.5329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0811796  Sterimol/B1: 2.86128  Sterimol/B2: 3.9075  Sterimol/B3: 3.98743
  Sterimol/B4: 7.17117  Sterimol/L: 18.7132 
 
 Surface and Volume Properties
  Accessible surface: 608.055  Positive charged surface: 420.138  Negative charged surface: 187.917  Volume: 355.875
  Hydrophobic surface: 455.867  Hydrophilic surface: 152.188
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs00931157
CHEMDIV-ZINC04180559