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MMsINC code: MMs02827299

Type: Neutral
Formula: C₁₄H₁₂ClNO₃

SMILES:

Clc1cccc(Nc2ccccc2C(O)=O)c1CO

InChI:

InChI=1/C14H12ClNO3/c15-11-5-3-7-13(10(11)8-17)16-12-6-2-1-4-9(12)14(18)19/h1-7,16-17H,8H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4516 kcal/mol

Physical Properties
Molecular Weight: 277.707 g/mol	logS: -3.47991	SlogP: 3.5405	Reactive groups: 0

Topological Properties
Globularity: 0.272744	Sterimol/B1: 3.7907	Sterimol/B2: 4.60148	Sterimol/B3: 4.78673
Sterimol/B4: 5.34832	Sterimol/L: 13.5723

Surface and Volume Properties
Accessible surface: 469.334	Positive charged surface: 263.621	Negative charged surface: 205.712	Volume: 244.625
Hydrophobic surface: 336.149	Hydrophilic surface: 133.185

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02827300
PUBCHEM-ZINC01853826