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MMsINC code: MMs00848412

Type: Neutral
Formula: C₁₈H₁₈ClNO₃

SMILES:

Clc1cccc(NC(=O)CC(Cc2ccccc2)C(O)=O)c1C

InChI:

InChI=1/C18H18ClNO3/c1-12-15(19)8-5-9-16(12)20-17(21)11-14(18(22)23)10-13-6-3-2-4-7-13/h2-9,14H,10-11H2,1H3,(H,20,21)(H,22,23)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0911 kcal/mol

Physical Properties
Molecular Weight: 331.799 g/mol	logS: -3.94534	SlogP: 3.92049	Reactive groups: 0

Topological Properties
Globularity: 0.0718232	Sterimol/B1: 1.969	Sterimol/B2: 3.92731	Sterimol/B3: 3.92837
Sterimol/B4: 6.81564	Sterimol/L: 17.8343

Surface and Volume Properties
Accessible surface: 570.973	Positive charged surface: 311.235	Negative charged surface: 259.738	Volume: 308.25
Hydrophobic surface: 484.599	Hydrophilic surface: 86.374

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs00848413
CHEMDIV-ZINC00266829