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MMsINC code: MMs01075337

Type: Neutral
Formula: C₁₈H₁₉NO₄

SMILES:

O(CC(=O)NC(Cc1ccccc1)C(O)=O)c1cc(ccc1)C

InChI:

InChI=1/C18H19NO4/c1-13-6-5-9-15(10-13)23-12-17(20)19-16(18(21)22)11-14-7-3-2-4-8-14/h2-10,16H,11-12H2,1H3,(H,19,20)(H,21,22)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8379 kcal/mol

Physical Properties
Molecular Weight: 313.353 g/mol	logS: -3.90696	SlogP: 2.18589	Reactive groups: 0

Topological Properties
Globularity: 0.0847441	Sterimol/B1: 2.45447	Sterimol/B2: 5.39746	Sterimol/B3: 5.78899
Sterimol/B4: 6.00994	Sterimol/L: 15.8144

Surface and Volume Properties
Accessible surface: 588.969	Positive charged surface: 338.992	Negative charged surface: 249.977	Volume: 303.375
Hydrophobic surface: 460.352	Hydrophilic surface: 128.617

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs01075338
CHEMSTAR-ZINC00484718