MMsINC Database Search


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MMsINC code: MMs00454235

Type: Neutral
Formula: C₁₂H₁₀ClNO₄

SMILES:

Clc1cc2c(NC(=O)C(C(OCC)=O)=C2O)cc1

InChI:

InChI=1/C12H10ClNO4/c1-2-18-12(17)9-10(15)7-5-6(13)3-4-8(7)14-11(9)16/h3-5H,2H2,1H3,(H2,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.3453 kcal/mol

Physical Properties
Molecular Weight: 267.668 g/mol	logS: -3.36853	SlogP: 2.1243	Reactive groups: 0

Topological Properties
Globularity: 0.00942535	Sterimol/B1: 2.41794	Sterimol/B2: 2.5213	Sterimol/B3: 3.39422
Sterimol/B4: 4.80622	Sterimol/L: 15.5533

Surface and Volume Properties
Accessible surface: 451.513	Positive charged surface: 249.641	Negative charged surface: 201.872	Volume: 224.625
Hydrophobic surface: 308.556	Hydrophilic surface: 142.957

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: no related molecules available.