MMsINC Database Search


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MMsINC code: MMs00676444

Type: Neutral
Formula: C₂₀H₁₉ClO₄

SMILES:

Clc1cc2c(OC(=O)C=C2CCC)cc1OCc1ccc(OC)cc1

InChI:

InChI=1/C20H19ClO4/c1-3-4-14-9-20(22)25-18-11-19(17(21)10-16(14)18)24-12-13-5-7-15(23-2)8-6-13/h5-11H,3-4,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6982 kcal/mol

Physical Properties
Molecular Weight: 358.821 g/mol	logS: -6.73479	SlogP: 5.2965	Reactive groups: 0

Topological Properties
Globularity: 0.0376788	Sterimol/B1: 2.51244	Sterimol/B2: 3.4687	Sterimol/B3: 3.79673
Sterimol/B4: 8.11475	Sterimol/L: 19.6762

Surface and Volume Properties
Accessible surface: 627.857	Positive charged surface: 367.079	Negative charged surface: 260.778	Volume: 333.625
Hydrophobic surface: 522.257	Hydrophilic surface: 105.6

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.