MMsINC Database Search


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MMsINC code: MMs01343730

Type: Neutral
Formula: C₁₇H₁₅ClO₄

SMILES:

Clc1cc(ccc1)C(=O)COC(=O)Cc1cc(OC)ccc1

InChI:

InChI=1/C17H15ClO4/c1-21-15-7-2-4-12(8-15)9-17(20)22-11-16(19)13-5-3-6-14(18)10-13/h2-8,10H,9,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4704 kcal/mol

Physical Properties
Molecular Weight: 318.756 g/mol	logS: -4.712	SlogP: 3.31717	Reactive groups: 1

Topological Properties
Globularity: 0.0454379	Sterimol/B1: 2.41478	Sterimol/B2: 3.70849	Sterimol/B3: 5.11913
Sterimol/B4: 5.88635	Sterimol/L: 18.1058

Surface and Volume Properties
Accessible surface: 577.537	Positive charged surface: 323.366	Negative charged surface: 254.17	Volume: 292.875
Hydrophobic surface: 497.463	Hydrophilic surface: 80.074

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.