MMsINC Database Search


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MMsINC code: MMs02586040

Type: Neutral
Formula: C₂₀H₁₇ClO₄

SMILES:

Clc1cc2c(OC(=O)C=C2CCC)cc1OCC(=O)c1ccccc1

InChI:

InChI=1/C20H17ClO4/c1-2-6-14-9-20(23)25-18-11-19(16(21)10-15(14)18)24-12-17(22)13-7-4-3-5-8-13/h3-5,7-11H,2,6,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1911 kcal/mol

Physical Properties
Molecular Weight: 356.805 g/mol	logS: -7.01576	SlogP: 4.7042	Reactive groups: 0

Topological Properties
Globularity: 0.0148889	Sterimol/B1: 2.46146	Sterimol/B2: 3.34733	Sterimol/B3: 4.08741
Sterimol/B4: 7.29416	Sterimol/L: 18.8621

Surface and Volume Properties
Accessible surface: 608.203	Positive charged surface: 311.07	Negative charged surface: 297.134	Volume: 323.25
Hydrophobic surface: 479.797	Hydrophilic surface: 128.406

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.