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MMsINC code: MMs01182044

Type: Neutral
Formula: C₁₉H₁₈N₂O₄

SMILES:

O1N=C(CC1C(=O)NC(Cc1ccccc1)C(O)=O)c1ccccc1

InChI:

InChI=1/C19H18N2O4/c22-18(17-12-15(21-25-17)14-9-5-2-6-10-14)20-16(19(23)24)11-13-7-3-1-4-8-13/h1-10,16-17H,11-12H2,(H,20,22)(H,23,24)/t16-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4429 kcal/mol

Physical Properties
Molecular Weight: 338.363 g/mol	logS: -3.94588	SlogP: 1.99167	Reactive groups: 0

Topological Properties
Globularity: 0.132907	Sterimol/B1: 2.13282	Sterimol/B2: 3.5025	Sterimol/B3: 3.71373
Sterimol/B4: 8.89999	Sterimol/L: 14.9452

Surface and Volume Properties
Accessible surface: 559.365	Positive charged surface: 305.268	Negative charged surface: 254.097	Volume: 321.5
Hydrophobic surface: 393.369	Hydrophilic surface: 165.996

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs01182045
COMGENEX-ZINC06687683