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NCID-ZINC05440557

 MMsINC code: MMs02463294
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.797 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: 0.365719  Sterimol/B1: 2.62368  Sterimol/B2: 4.77994  Sterimol/B3: 5.25006
  Sterimol/B4: 5.41918  Sterimol/L: 11.075 
 
 Surface and Volume Properties
  Accessible surface: 442.313  Positive charged surface: 310.302  Negative charged surface: 132.011  Volume: 246.375
  Hydrophobic surface: 269.982  Hydrophilic surface: 172.331
 
 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


MMs02463295
NCID-ZINC05440557