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NCID-ZINC06018155

 MMsINC code: MMs02517413
Type: Neutral
Formula: C16H19NO4
SMILES:   O1c2c(OC1)cc1c(C34C(N(CC3)C1)CCC(O)C4O)c2
InChI:   InChI=1/C16H19NO4/c18-11-1-2-14-16(15(11)19)3-4-17(14)7-9-5-12-13(6-10(9)16)21-8-20-12/h5-6,11,14-15,18-19H,1-4,7-8H2/t11-,14+,15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.331 g/mol  logS: -1.64233  SlogP: 1.023  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142442  Sterimol/B1: 3.28041  Sterimol/B2: 3.46042  Sterimol/B3: 3.96431
  Sterimol/B4: 6.11219  Sterimol/L: 13.3209 
 
 Surface and Volume Properties
  Accessible surface: 463.201  Positive charged surface: 364.783  Negative charged surface: 98.4175  Volume: 260.25
  Hydrophobic surface: 328.514  Hydrophilic surface: 134.687
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02517414
NCID-ZINC06018155