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NCID-ZINC01577492

 MMsINC code: MMs02235698
Type: Neutral
Formula: C18H23NO4
SMILES:   O(C)c1cc(ccc1)CC(NCC(O)c1cc(O)c(O)cc1)C
InChI:   InChI=1/C18H23NO4/c1-12(8-13-4-3-5-15(9-13)23-2)19-11-18(22)14-6-7-16(20)17(21)10-14/h3-7,9-10,12,18-22H,8,11H2,1-2H3/t12-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.385 g/mol  logS: -2.4059  SlogP: 2.45607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0918698  Sterimol/B1: 2.16658  Sterimol/B2: 2.2783  Sterimol/B3: 5.33259
  Sterimol/B4: 8.95378  Sterimol/L: 15.8324 
 
 Surface and Volume Properties
  Accessible surface: 595.451  Positive charged surface: 403.975  Negative charged surface: 191.476  Volume: 314.125
  Hydrophobic surface: 425.302  Hydrophilic surface: 170.149
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02235699
NCID-ZINC01577492