MMsINC Database Search


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MMsINC code: MMs02604527

Type: Neutral
Formula: C₁₅H₁₁ClO₄

SMILES:

Clc1cc2c(OC(=C(OCC)C2=O)c2occc2)cc1

InChI:

InChI=1/C15H11ClO4/c1-2-18-15-13(17)10-8-9(16)5-6-11(10)20-14(15)12-4-3-7-19-12/h3-8H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5023 kcal/mol

Physical Properties
Molecular Weight: 290.702 g/mol	logS: -5.44797	SlogP: 3.9134	Reactive groups: 1

Topological Properties
Globularity: 0.0217853	Sterimol/B1: 2.30552	Sterimol/B2: 2.58486	Sterimol/B3: 2.63343
Sterimol/B4: 8.00199	Sterimol/L: 14.4074

Surface and Volume Properties
Accessible surface: 493.384	Positive charged surface: 247.692	Negative charged surface: 245.692	Volume: 253.875
Hydrophobic surface: 428.088	Hydrophilic surface: 65.296

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.