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NCID-ZINC01577493

 MMsINC code: MMs02235700
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+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.1384 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: 0.119895  Sterimol/B1: 2.09998  Sterimol/B2: 4.10021  Sterimol/B3: 4.33184
  Sterimol/B4: 9.47167  Sterimol/L: 14.7253 
 
 Surface and Volume Properties
  Accessible surface: 593.105  Positive charged surface: 396.55  Negative charged surface: 196.555  Volume: 315.5
  Hydrophobic surface: 424.252  Hydrophilic surface: 168.853
 
 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


MMs02235701
NCID-ZINC01577493