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MMsINC code: MMs01701461

Type: Neutral
Formula: C₁₈H₁₆N₂O₄

SMILES:

O=C1N(c2ccccc2C)C(=O)CC1Nc1ccc(cc1)C(O)=O

InChI:

InChI=1/C18H16N2O4/c1-11-4-2-3-5-15(11)20-16(21)10-14(17(20)22)19-13-8-6-12(7-9-13)18(23)24/h2-9,14,19H,10H2,1H3,(H,23,24)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5013 kcal/mol

Physical Properties
Molecular Weight: 324.336 g/mol	logS: -3.61972	SlogP: 2.43722	Reactive groups: 0

Topological Properties
Globularity: 0.130379	Sterimol/B1: 2.21557	Sterimol/B2: 3.81606	Sterimol/B3: 4.7637
Sterimol/B4: 6.14411	Sterimol/L: 16.2585

Surface and Volume Properties
Accessible surface: 553.499	Positive charged surface: 299.502	Negative charged surface: 253.997	Volume: 299.5
Hydrophobic surface: 385.735	Hydrophilic surface: 167.764

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

MMs01701462
ENAMINE-ZINC06831770