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NCID-ZINC01673165

 MMsINC code: MMs02309107
Type: Neutral
Formula: C18H23NO4
SMILES:   O(C)c1ccc(cc1)CC(NCC(O)c1cc(O)c(O)cc1)C
InChI:   InChI=1/C18H23NO4/c1-12(9-13-3-6-15(23-2)7-4-13)19-11-18(22)14-5-8-16(20)17(21)10-14/h3-8,10,12,18-22H,9,11H2,1-2H3/t12-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.2571 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: 0.103963  Sterimol/B1: 2.06301  Sterimol/B2: 3.64047  Sterimol/B3: 4.45914
  Sterimol/B4: 9.98311  Sterimol/L: 14.693 
 
 Surface and Volume Properties
  Accessible surface: 592.667  Positive charged surface: 399.391  Negative charged surface: 193.277  Volume: 316.375
  Hydrophobic surface: 425.141  Hydrophilic surface: 167.526
 
 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


MMs02309108
NCID-ZINC01673165