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MMsINC code: MMs02121474

Type: Neutral
Formula: C₁₅H₁₀ClNO₂

SMILES:

Clc1ccc(cc1)-c1cn2c(C=CC=C2)c1C(O)=O

InChI:

InChI=1/C15H10ClNO2/c16-11-6-4-10(5-7-11)12-9-17-8-2-1-3-13(17)14(12)15(18)19/h1-9H,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.521 kcal/mol

Physical Properties
Molecular Weight: 271.703 g/mol	logS: -3.90589	SlogP: 4.0042	Reactive groups: 0

Topological Properties
Globularity: 0.0587954	Sterimol/B1: 3.03588	Sterimol/B2: 3.24775	Sterimol/B3: 4.5568
Sterimol/B4: 4.63837	Sterimol/L: 15.0494

Surface and Volume Properties
Accessible surface: 483.175	Positive charged surface: 199.947	Negative charged surface: 283.228	Volume: 243.375
Hydrophobic surface: 385.929	Hydrophilic surface: 97.246

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

MMs02121475
KEYORGANICS-ZINC04085164