MMsINC Database Search


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MMsINC code: MMs00590566

Type: Neutral
Formula: C₁₂H₁₀ClNO₄

SMILES:

Clc1cc2c(OC(=O)C=C2C)cc1OCC(=O)N

InChI:

InChI=1/C12H10ClNO4/c1-6-2-12(16)18-9-4-10(17-5-11(14)15)8(13)3-7(6)9/h2-4H,5H2,1H3,(H2,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9336 kcal/mol

Physical Properties
Molecular Weight: 267.668 g/mol	logS: -4.16463	SlogP: 1.5264	Reactive groups: 0

Topological Properties
Globularity: 0.00949086	Sterimol/B1: 2.37577	Sterimol/B2: 2.3768	Sterimol/B3: 4.43815
Sterimol/B4: 6.34193	Sterimol/L: 14.5396

Surface and Volume Properties
Accessible surface: 457.34	Positive charged surface: 233.586	Negative charged surface: 223.755	Volume: 222.75
Hydrophobic surface: 274.822	Hydrophilic surface: 182.518

Pharmacophoric Properties
Hydrogen bond donors: 1	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.