MMsINC Database Search


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MMsINC code: MMs00297912

Type: Neutral
Formula: C₂₀H₁₅ClO₅

SMILES:

Clc1ccccc1OCC(Oc1cc2OC(=O)C3=C(CCC3)c2cc1)=O

InChI:

InChI=1/C20H15ClO5/c21-16-6-1-2-7-17(16)24-11-19(22)25-12-8-9-14-13-4-3-5-15(13)20(23)26-18(14)10-12/h1-2,6-10H,3-5,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.397 kcal/mol

Physical Properties
Molecular Weight: 370.788 g/mol	logS: -6.4567	SlogP: 4.1809	Reactive groups: 0

Topological Properties
Globularity: 0.0384275	Sterimol/B1: 2.96396	Sterimol/B2: 3.86129	Sterimol/B3: 4.85152
Sterimol/B4: 4.95609	Sterimol/L: 19.7092

Surface and Volume Properties
Accessible surface: 619.037	Positive charged surface: 333.822	Negative charged surface: 285.215	Volume: 325
Hydrophobic surface: 515.396	Hydrophilic surface: 103.641

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.