MMsINC Database Search


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MMsINC code: MMs03324906

Type: Neutral
Formula: C₁₉H₁₅ClO₇

SMILES:

Clc1ccc(cc1C(OC)=O)-c1oc(cc1)C=C1C(OC(OC1=O)(C)C)=O

InChI:

InChI=1/C19H15ClO7/c1-19(2)26-17(22)13(18(23)27-19)9-11-5-7-15(25-11)10-4-6-14(20)12(8-10)16(21)24-3/h4-9H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0611 kcal/mol

Physical Properties
Molecular Weight: 390.775 g/mol	logS: -6.81218	SlogP: 3.6061	Reactive groups: 0

Topological Properties
Globularity: 0.0375633	Sterimol/B1: 2.07221	Sterimol/B2: 4.78952	Sterimol/B3: 5.203
Sterimol/B4: 7.61079	Sterimol/L: 15.348

Surface and Volume Properties
Accessible surface: 614.806	Positive charged surface: 336.301	Negative charged surface: 278.505	Volume: 334.125
Hydrophobic surface: 461.477	Hydrophilic surface: 153.329

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.