MMsINC Database Search


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MMsINC code: MMs02713769

Type: Neutral
Formula: C₁₇H₁₅ClO₅

SMILES:

Clc1cc(cc(OCC)c1OC(=O)c1cc(OC)ccc1)C=O

InChI:

InChI=1/C17H15ClO5/c1-3-22-15-8-11(10-19)7-14(18)16(15)23-17(20)12-5-4-6-13(9-12)21-2/h4-10H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0141 kcal/mol

Physical Properties
Molecular Weight: 334.755 g/mol	logS: -4.66731	SlogP: 3.779	Reactive groups: 1

Topological Properties
Globularity: 0.0696132	Sterimol/B1: 2.2922	Sterimol/B2: 3.56472	Sterimol/B3: 4.25992
Sterimol/B4: 9.43044	Sterimol/L: 16.5345

Surface and Volume Properties
Accessible surface: 587.034	Positive charged surface: 347.925	Negative charged surface: 239.109	Volume: 301.125
Hydrophobic surface: 464.727	Hydrophilic surface: 122.307

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.