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NCID-ZINC05495698

 MMsINC code: MMs02467155
Type: Neutral
Formula: C17H19NO4
SMILES:   O1C2C34C(C(N(CC3)CO)Cc3c4c1c(O)cc3)C=CC2O
InChI:   InChI=1/C17H19NO4/c19-8-18-6-5-17-10-2-4-13(21)16(17)22-15-12(20)3-1-9(14(15)17)7-11(10)18/h1-4,10-11,13,16,19-21H,5-8H2/t10-,11-,13+,16-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.342 g/mol  logS: -1.15023  SlogP: 0.51807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.233629  Sterimol/B1: 2.43851  Sterimol/B2: 3.07349  Sterimol/B3: 4.35397
  Sterimol/B4: 9.08361  Sterimol/L: 12.7338 
 
 Surface and Volume Properties
  Accessible surface: 479.596  Positive charged surface: 345.296  Negative charged surface: 134.3  Volume: 268.125
  Hydrophobic surface: 281.946  Hydrophilic surface: 197.65
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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: no related molecules available.