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MMsINC code: MMs01701439

Type: Neutral
Formula: C₁₈H₁₅ClN₂O₄

SMILES:

Clc1cccc(N2C(=O)C(Nc3ccc(cc3)C(O)=O)CC2=O)c1C

InChI:

InChI=1/C18H15ClN2O4/c1-10-13(19)3-2-4-15(10)21-16(22)9-14(17(21)23)20-12-7-5-11(6-8-12)18(24)25/h2-8,14,20H,9H2,1H3,(H,24,25)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.0576 kcal/mol

Physical Properties
Molecular Weight: 358.781 g/mol	logS: -4.35401	SlogP: 3.09062	Reactive groups: 0

Topological Properties
Globularity: 0.127377	Sterimol/B1: 2.29094	Sterimol/B2: 3.44326	Sterimol/B3: 5.81429
Sterimol/B4: 6.56337	Sterimol/L: 16.6646

Surface and Volume Properties
Accessible surface: 571.089	Positive charged surface: 280.595	Negative charged surface: 290.494	Volume: 313.375
Hydrophobic surface: 403.67	Hydrophilic surface: 167.419

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

MMs01701440
ENAMINE-ZINC06831753