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NCID-ZINC01629861

 MMsINC code: MMs02275239
Type: Neutral
Formula: C21H24O7
SMILES:   O(C(=O)c1c(cc(OC)cc1O)CCC)c1cc(CCC)c(C(O)=O)c(O)c1
InChI:   InChI=1/C21H24O7/c1-4-6-12-9-15(11-16(22)18(12)20(24)25)28-21(26)19-13(7-5-2)8-14(27-3)10-17(19)23/h8-11,22-23H,4-7H2,1-3H3,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.4 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.416 g/mol  logS: -5.80354  SlogP: 3.92874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0416467  Sterimol/B1: 2.09823  Sterimol/B2: 3.07577  Sterimol/B3: 3.33829
  Sterimol/B4: 9.41144  Sterimol/L: 17.5022 
 
 Surface and Volume Properties
  Accessible surface: 650.303  Positive charged surface: 423.827  Negative charged surface: 226.476  Volume: 364.625
  Hydrophobic surface: 407.464  Hydrophilic surface: 242.839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02275240
NCID-ZINC01629861