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MMsINC code: MMs00460630

Type: Neutral
Formula: C₁₉H₁₈N₂O₄

SMILES:

O(C)c1cc2cc(n(c2cc1)C)C(=O)NC(C(O)=O)c1ccccc1

InChI:

InChI=1/C19H18N2O4/c1-21-15-9-8-14(25-2)10-13(15)11-16(21)18(22)20-17(19(23)24)12-6-4-3-5-7-12/h3-11,17H,1-2H3,(H,20,22)(H,23,24)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1205 kcal/mol

Physical Properties
Molecular Weight: 338.363 g/mol	logS: -3.68196	SlogP: 3.1973	Reactive groups: 0

Topological Properties
Globularity: 0.0487746	Sterimol/B1: 2.10616	Sterimol/B2: 2.61693	Sterimol/B3: 4.98087
Sterimol/B4: 8.04272	Sterimol/L: 17.5968

Surface and Volume Properties
Accessible surface: 593.435	Positive charged surface: 368.85	Negative charged surface: 219.706	Volume: 320.25
Hydrophobic surface: 468.102	Hydrophilic surface: 125.333

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

MMs00460631
AURORAFEINCHEMIE-ZINC04000428