MMsINC Database Search


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MMsINC code: MMs01983764

Type: Neutral
Formula: C₁₉H₁₅ClO₅

SMILES:

Clc1ccc(cc1)C1=Cc2c(OC1=O)cc(OC(C(OC)=O)C)cc2

InChI:

InChI=1/C19H15ClO5/c1-11(18(21)23-2)24-15-8-5-13-9-16(19(22)25-17(13)10-15)12-3-6-14(20)7-4-12/h3-11H,1-2H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.185 kcal/mol

Physical Properties
Molecular Weight: 358.777 g/mol	logS: -6.06854	SlogP: 3.7399	Reactive groups: 0

Topological Properties
Globularity: 0.0443234	Sterimol/B1: 2.26719	Sterimol/B2: 2.68908	Sterimol/B3: 4.98828
Sterimol/B4: 5.68299	Sterimol/L: 20.3712

Surface and Volume Properties
Accessible surface: 614.026	Positive charged surface: 330.458	Negative charged surface: 283.569	Volume: 317.75
Hydrophobic surface: 492.726	Hydrophilic surface: 121.3

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.