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NCID-ZINC05440560

 MMsINC code: MMs02463296
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)=124.39 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: 0.227992  Sterimol/B1: 3.03419  Sterimol/B2: 4.22986  Sterimol/B3: 4.67593
  Sterimol/B4: 5.43713  Sterimol/L: 11.6818 
 
 Surface and Volume Properties
  Accessible surface: 441.983  Positive charged surface: 319.986  Negative charged surface: 121.998  Volume: 245
  Hydrophobic surface: 279.399  Hydrophilic surface: 162.584
 
 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


MMs02463297
NCID-ZINC05440560