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MMsINC code: MMs00711014

Type: Neutral
Formula: C₁₄H₁₀ClNO₂

SMILES:

Clc1cc2c3c(n(c2cc1)CC(O)=O)cccc3

InChI:

InChI=1/C14H10ClNO2/c15-9-5-6-13-11(7-9)10-3-1-2-4-12(10)16(13)8-14(17)18/h1-7H,8H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.1226 kcal/mol

Physical Properties
Molecular Weight: 259.692 g/mol	logS: -4.1456	SlogP: 3.7989	Reactive groups: 0

Topological Properties
Globularity: 0.0696849	Sterimol/B1: 2.49091	Sterimol/B2: 2.89103	Sterimol/B3: 3.26628
Sterimol/B4: 8.54909	Sterimol/L: 12.6098

Surface and Volume Properties
Accessible surface: 450.829	Positive charged surface: 198.936	Negative charged surface: 241.036	Volume: 234.375
Hydrophobic surface: 361.116	Hydrophilic surface: 89.713

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs00711015
CHEMBRIDGE-ZINC02493770