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MMsINC code: MMs02308518

Type: Neutral
Formula: C₁₄H₁₂ClNO₃

SMILES:

Clc1cc(Nc2ccc(OC)cc2)c(cc1)C(O)=O

InChI:

InChI=1/C14H12ClNO3/c1-19-11-5-3-10(4-6-11)16-13-8-9(15)2-7-12(13)14(17)18/h2-8,16H,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0444 kcal/mol

Physical Properties
Molecular Weight: 277.707 g/mol	logS: -3.75927	SlogP: 3.7904	Reactive groups: 0

Topological Properties
Globularity: 0.207349	Sterimol/B1: 3.3098	Sterimol/B2: 3.60007	Sterimol/B3: 5.02142
Sterimol/B4: 5.26903	Sterimol/L: 13.5988

Surface and Volume Properties
Accessible surface: 480.97	Positive charged surface: 275.223	Negative charged surface: 205.746	Volume: 247.5
Hydrophobic surface: 377.294	Hydrophilic surface: 103.676

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

MMs02308519
NCID-ZINC01672461