MMsINC Database Search


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MMsINC code: MMs00675682

Type: Neutral
Formula: C₂₀H₁₇ClO₄

SMILES:

Clc1ccccc1C=1C(=O)c2cc(CC)c(OC(=O)C)cc2OC=1C

InChI:

InChI=1/C20H17ClO4/c1-4-13-9-15-18(10-17(13)25-12(3)22)24-11(2)19(20(15)23)14-7-5-6-8-16(14)21/h5-10H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1972 kcal/mol

Physical Properties
Molecular Weight: 356.805 g/mol	logS: -6.32894	SlogP: 4.83397	Reactive groups: 1

Topological Properties
Globularity: 0.0626466	Sterimol/B1: 2.16156	Sterimol/B2: 2.53315	Sterimol/B3: 5.52375
Sterimol/B4: 7.40429	Sterimol/L: 17.1411

Surface and Volume Properties
Accessible surface: 593.258	Positive charged surface: 312.462	Negative charged surface: 280.797	Volume: 327.125
Hydrophobic surface: 507.276	Hydrophilic surface: 85.982

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.