MMsINC Database Search


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MMsINC code: MMs00712616

Type: Neutral
Formula: C₁₆H₁₃ClO₄

SMILES:

Clc1ccccc1C(=O)COC(=O)c1ccc(OC)cc1

InChI:

InChI=1/C16H13ClO4/c1-20-12-8-6-11(7-9-12)16(19)21-10-15(18)13-4-2-3-5-14(13)17/h2-9H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.946 kcal/mol

Physical Properties
Molecular Weight: 304.729 g/mol	logS: -4.65053	SlogP: 3.3883	Reactive groups: 0

Topological Properties
Globularity: 0.00438898	Sterimol/B1: 2.37636	Sterimol/B2: 2.37742	Sterimol/B3: 3.78882
Sterimol/B4: 5.85481	Sterimol/L: 18.346

Surface and Volume Properties
Accessible surface: 540.976	Positive charged surface: 299.801	Negative charged surface: 241.175	Volume: 275.75
Hydrophobic surface: 467.272	Hydrophilic surface: 73.704

Pharmacophoric Properties
Hydrogen bond donors: 0	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.