MMsINC Database Search


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MMsINC code: MMs02044474

Type: Neutral
Formula: C₂₀H₁₇ClO₄

SMILES:

Clc1ccc(cc1)C=1C(Oc2c(cc(OC(=O)C(C)C)cc2)C=1C)=O

InChI:

InChI=1/C20H17ClO4/c1-11(2)19(22)24-15-8-9-17-16(10-15)12(3)18(20(23)25-17)13-4-6-14(21)7-5-13/h4-11H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.95 kcal/mol

Physical Properties
Molecular Weight: 356.805 g/mol	logS: -6.37024	SlogP: 4.7511	Reactive groups: 0

Topological Properties
Globularity: 0.0411686	Sterimol/B1: 2.53453	Sterimol/B2: 3.23312	Sterimol/B3: 4.6878
Sterimol/B4: 6.688	Sterimol/L: 18.5238

Surface and Volume Properties
Accessible surface: 602.909	Positive charged surface: 310.417	Negative charged surface: 292.492	Volume: 327.375
Hydrophobic surface: 480.912	Hydrophilic surface: 121.997

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.