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MMsINC code: MMs00846321

Type: Neutral
Formula: C₁₆H₁₄ClNO₃

SMILES:

Clc1ccc(cc1)C1CC(=O)c2c([nH]c(C(O)=O)c2C)C1

InChI:

InChI=1/C16H14ClNO3/c1-8-14-12(18-15(8)16(20)21)6-10(7-13(14)19)9-2-4-11(17)5-3-9/h2-5,10,18H,6-7H2,1H3,(H,20,21)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7015 kcal/mol

Physical Properties
Molecular Weight: 303.745 g/mol	logS: -3.07273	SlogP: 3.58739	Reactive groups: 0

Topological Properties
Globularity: 0.0707246	Sterimol/B1: 2.96153	Sterimol/B2: 3.62082	Sterimol/B3: 3.82008
Sterimol/B4: 6.15463	Sterimol/L: 16.4569

Surface and Volume Properties
Accessible surface: 508.446	Positive charged surface: 265.486	Negative charged surface: 242.96	Volume: 270.25
Hydrophobic surface: 347.09	Hydrophilic surface: 161.356

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00846322
CHEMDIV-ZINC00250154