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PUBCHEM-ZINC06017799

 MMsINC code: MMs03493668
Type: Neutral
Formula: C16H19NO3
SMILES:   O(C)c1cc2c(cc1O)C13C(N(CC1)C2)CC(O)C=C3
InChI:   InChI=1/C16H19NO3/c1-20-14-6-10-9-17-5-4-16(12(10)8-13(14)19)3-2-11(18)7-15(16)17/h2-3,6,8,11,15,18-19H,4-5,7,9H2,1H3/t11-,15+,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.332 g/mol  logS: -1.88225  SlogP: 1.8137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.281909  Sterimol/B1: 3.11349  Sterimol/B2: 4.55429  Sterimol/B3: 4.63294
  Sterimol/B4: 5.0601  Sterimol/L: 13.1694 
 
 Surface and Volume Properties
  Accessible surface: 474.593  Positive charged surface: 380.575  Negative charged surface: 94.0176  Volume: 258
  Hydrophobic surface: 341.166  Hydrophilic surface: 133.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03493669
PUBCHEM-ZINC06017799