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MMsINC code: MMs02856998

Type: Neutral
Formula: C₁₅H₁₁ClN₂O₂

SMILES:

Clc1cc(ccc1-n1nc2c(cccc2)c1)CC(O)=O

InChI:

InChI=1/C15H11ClN2O2/c16-12-7-10(8-15(19)20)5-6-14(12)18-9-11-3-1-2-4-13(11)17-18/h1-7,9H,8H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2719 kcal/mol

Physical Properties
Molecular Weight: 286.718 g/mol	logS: -4.15063	SlogP: 3.30597	Reactive groups: 0

Topological Properties
Globularity: 0.037506	Sterimol/B1: 2.90194	Sterimol/B2: 3.16851	Sterimol/B3: 3.45884
Sterimol/B4: 5.22063	Sterimol/L: 16.347

Surface and Volume Properties
Accessible surface: 498.808	Positive charged surface: 248.849	Negative charged surface: 243.878	Volume: 255
Hydrophobic surface: 372.657	Hydrophilic surface: 126.151

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02856999
PUBCHEM-ZINC02021963