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IFLAB-ZINC03727930

 MMsINC code: MMs02005417
Type: Neutral
Formula: C17H19NO4
SMILES:   O(C)c1cc(ccc1OC)C1NCCc2c1cc(O)c(O)c2
InChI:   InChI=1/C17H19NO4/c1-21-15-4-3-11(8-16(15)22-2)17-12-9-14(20)13(19)7-10(12)5-6-18-17/h3-4,7-9,17-20H,5-6H2,1-2H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.342 g/mol  logS: -2.45401  SlogP: 2.44557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.251071  Sterimol/B1: 2.32041  Sterimol/B2: 3.90874  Sterimol/B3: 6.28878
  Sterimol/B4: 6.66099  Sterimol/L: 13.5842 
 
 Surface and Volume Properties
  Accessible surface: 541.697  Positive charged surface: 417.947  Negative charged surface: 123.751  Volume: 286.5
  Hydrophobic surface: 405.718  Hydrophilic surface: 135.979
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs02005418
IFLAB-ZINC03727930