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MMsINC code: MMs02140088

Type: Neutral
Formula: C₁₂H₁₀ClNO₃

SMILES:

Clc1cc2c(N(C=C(C(O)=O)C2=O)CC)cc1

InChI:

InChI=1/C12H10ClNO3/c1-2-14-6-9(12(16)17)11(15)8-5-7(13)3-4-10(8)14/h3-6H,2H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4081 kcal/mol

Physical Properties
Molecular Weight: 251.669 g/mol	logS: -3.10554	SlogP: 2.3311	Reactive groups: 1

Topological Properties
Globularity: 0.0567964	Sterimol/B1: 2.07822	Sterimol/B2: 2.44243	Sterimol/B3: 3.42967
Sterimol/B4: 8.82959	Sterimol/L: 11.9512

Surface and Volume Properties
Accessible surface: 425.422	Positive charged surface: 214.105	Negative charged surface: 211.317	Volume: 216.5
Hydrophobic surface: 267.443	Hydrophilic surface: 157.979

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

MMs02140089
MAYBRIDGE-ZINC00143551