MMsINC Database Search


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MMsINC code: MMs02091833

Type: Neutral
Formula: C₁₉H₁₉ClO₅

SMILES:

Clc1cc(C(=O)\C=C\c2cc(OC)c(OC)c(OC)c2)c(O)cc1C

InChI:

InChI=1/C19H19ClO5/c1-11-7-16(22)13(10-14(11)20)15(21)6-5-12-8-17(23-2)19(25-4)18(9-12)24-3/h5-10,22H,1-4H3/b6-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.709 kcal/mol

Physical Properties
Molecular Weight: 362.809 g/mol	logS: -4.64746	SlogP: 4.27592	Reactive groups: 1

Topological Properties
Globularity: 0.0147636	Sterimol/B1: 2.75189	Sterimol/B2: 2.84031	Sterimol/B3: 4.77684
Sterimol/B4: 5.91306	Sterimol/L: 17.4762

Surface and Volume Properties
Accessible surface: 623.769	Positive charged surface: 410.418	Negative charged surface: 213.351	Volume: 335.25
Hydrophobic surface: 532.592	Hydrophilic surface: 91.177

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.