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MMsINC code: MMs00447544

Type: Neutral
Formula: C₁₈H₂₀N₂O₅

SMILES:

O(C)c1cc(NC(=O)NC(Cc2ccccc2)C(O)=O)cc(OC)c1

InChI:

InChI=1/C18H20N2O5/c1-24-14-9-13(10-15(11-14)25-2)19-18(23)20-16(17(21)22)8-12-6-4-3-5-7-12/h3-7,9-11,16H,8H2,1-2H3,(H,21,22)(H2,19,20,23)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0646 kcal/mol

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

Topological Properties
Globularity: 0.070224	Sterimol/B1: 3.12341	Sterimol/B2: 4.13304	Sterimol/B3: 4.43503
Sterimol/B4: 7.43321	Sterimol/L: 14.9416

Surface and Volume Properties
Accessible surface: 615.193	Positive charged surface: 414.302	Negative charged surface: 200.89	Volume: 321.625
Hydrophobic surface: 464.727	Hydrophilic surface: 150.466

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

MMs00447545
AURORAFEINCHEMIE-ZINC00542713