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PUBCHEM-ZINC06452462

 MMsINC code: MMs03741239
Type: Neutral
Formula: C21H25NO5
SMILES:   O(C)C1=CC2=C(c3c(cc(OC)c(OC)c3OC)CCC2NC)C=CC1=O
InChI:   InChI=1/C21H25NO5/c1-22-15-8-6-12-10-18(25-3)20(26-4)21(27-5)19(12)13-7-9-16(23)17(24-2)11-14(13)15/h7,9-11,15,22H,6,8H2,1-5H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=178.935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.433 g/mol  logS: -3.7654  SlogP: 2.66937  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.172002  Sterimol/B1: 2.05454  Sterimol/B2: 3.44785  Sterimol/B3: 6.30092
  Sterimol/B4: 6.45308  Sterimol/L: 15.6096 
 
 Surface and Volume Properties
  Accessible surface: 602.886  Positive charged surface: 502.07  Negative charged surface: 100.817  Volume: 356
  Hydrophobic surface: 519.217  Hydrophilic surface: 83.669
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03741240
PUBCHEM-ZINC06452462