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CHEMDIV-ZINC04180561

 MMsINC code: MMs00931160
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)=153.13 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: 0.169496  Sterimol/B1: 2.50488  Sterimol/B2: 3.92426  Sterimol/B3: 4.53103
  Sterimol/B4: 9.26536  Sterimol/L: 14.6904 
 
 Surface and Volume Properties
  Accessible surface: 599.938  Positive charged surface: 428.364  Negative charged surface: 171.574  Volume: 351.625
  Hydrophobic surface: 442.147  Hydrophilic surface: 157.791
 
 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


MMs00931161
CHEMDIV-ZINC04180561