MMsINC Database Search


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MMsINC code: MMs01686798

Type: Neutral
Formula: C₁₇H₁₅ClO₅

SMILES:

Clc1cc(ccc1)C(=O)COC(=O)c1ccc(OC)cc1OC

InChI:

InChI=1/C17H15ClO5/c1-21-13-6-7-14(16(9-13)22-2)17(20)23-10-15(19)11-4-3-5-12(18)8-11/h3-9H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0656 kcal/mol

Physical Properties
Molecular Weight: 334.755 g/mol	logS: -4.70091	SlogP: 3.3969	Reactive groups: 0

Topological Properties
Globularity: 0.00601561	Sterimol/B1: 1.969	Sterimol/B2: 2.3748	Sterimol/B3: 2.37682
Sterimol/B4: 8.37921	Sterimol/L: 18.1411

Surface and Volume Properties
Accessible surface: 591.792	Positive charged surface: 358.471	Negative charged surface: 233.321	Volume: 301.875
Hydrophobic surface: 508.133	Hydrophilic surface: 83.659

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.