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MMsINC code: MMs01237920

Type: Neutral
Formula: C₁₈H₁₃ClN₂O₄

SMILES:

Clc1ccc(NC(=O)\C(=C\c2ccc(OCC(O)=O)cc2)\C#N)cc1

InChI:

InChI=1/C18H13ClN2O4/c19-14-3-5-15(6-4-14)21-18(24)13(10-20)9-12-1-7-16(8-2-12)25-11-17(22)23/h1-9H,11H2,(H,21,24)(H,22,23)/b13-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6479 kcal/mol

Physical Properties
Molecular Weight: 356.765 g/mol	logS: -5.02816	SlogP: 3.34908	Reactive groups: 0

Topological Properties
Globularity: 0.00841745	Sterimol/B1: 2.097	Sterimol/B2: 3.20992	Sterimol/B3: 3.75727
Sterimol/B4: 4.87314	Sterimol/L: 22.0382

Surface and Volume Properties
Accessible surface: 607.836	Positive charged surface: 288.786	Negative charged surface: 319.049	Volume: 313.75
Hydrophobic surface: 403.481	Hydrophilic surface: 204.355

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs01237921
ENAMINE-ZINC01082797