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PUBCHEM-ZINC04102208

 MMsINC code: MMs03091699
Type: Neutral
Formula: C16H17NO3
SMILES:   O1C2C34C(C(NCC3)Cc3c4c1c(O)cc3)C=CC2O
InChI:   InChI=1/C16H17NO3/c18-11-3-1-8-7-10-9-2-4-12(19)15-16(9,5-6-17-10)13(8)14(11)20-15/h1-4,9-10,12,15,17-19H,5-7H2/t9-,10+,12-,15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.316 g/mol  logS: -1.51632  SlogP: 0.85587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.466545  Sterimol/B1: 2.2432  Sterimol/B2: 2.96881  Sterimol/B3: 5.24952
  Sterimol/B4: 7.08046  Sterimol/L: 10.7622 
 
 Surface and Volume Properties
  Accessible surface: 430.714  Positive charged surface: 324.096  Negative charged surface: 106.619  Volume: 244.75
  Hydrophobic surface: 288.898  Hydrophilic surface: 141.816
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03091700
PUBCHEM-ZINC04102208