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NCID-ZINC01719375

 MMsINC code: MMs02344526
Type: Neutral
Formula: C17H19NO4
SMILES:   O(C)c1cc(ccc1O)C1c2c(CNC1)c(O)c(OC)cc2
InChI:   InChI=1/C17H19NO4/c1-21-15-6-4-11-12(8-18-9-13(11)17(15)20)10-3-5-14(19)16(7-10)22-2/h3-7,12,18-20H,8-9H2,1-2H3/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.342 g/mol  logS: -2.32857  SlogP: 2.6165  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165075  Sterimol/B1: 1.969  Sterimol/B2: 3.85973  Sterimol/B3: 4.81079
  Sterimol/B4: 8.61244  Sterimol/L: 13.92 
 
 Surface and Volume Properties
  Accessible surface: 537.654  Positive charged surface: 419.146  Negative charged surface: 118.507  Volume: 285.25
  Hydrophobic surface: 391.048  Hydrophilic surface: 146.606
 
 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


MMs02344527
NCID-ZINC01719375