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MMsINC code: MMs00447582

Type: Neutral
Formula: C₁₈H₂₀N₂O₅

SMILES:

O(C)c1cc(OC)ccc1NC(=O)NC(Cc1ccccc1)C(O)=O

InChI:

InChI=1/C18H20N2O5/c1-24-13-8-9-14(16(11-13)25-2)19-18(23)20-15(17(21)22)10-12-6-4-3-5-7-12/h3-9,11,15H,10H2,1-2H3,(H,21,22)(H2,19,20,23)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1122 kcal/mol

Physical Properties
Molecular Weight: 344.367 g/mol	logS: -3.35416	SlogP: 2.52117	Reactive groups: 0

Topological Properties
Globularity: 0.100549	Sterimol/B1: 3.25007	Sterimol/B2: 4.67425	Sterimol/B3: 4.99016
Sterimol/B4: 7.21043	Sterimol/L: 15.6882

Surface and Volume Properties
Accessible surface: 614.039	Positive charged surface: 418.111	Negative charged surface: 195.928	Volume: 322.5
Hydrophobic surface: 470.593	Hydrophilic surface: 143.446

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00447583
AURORAFEINCHEMIE-ZINC00544166