MMsINC Database Search


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MMsINC code: MMs03768681

Type: Neutral
Formula: C₁₇H₁₄Cl₂O₄

SMILES:

Clc1cc(Cl)ccc1COC(=O)\C=C/c1cc(OC)c(O)cc1

InChI:

InChI=1/C17H14Cl2O4/c1-22-16-8-11(2-6-15(16)20)3-7-17(21)23-10-12-4-5-13(18)9-14(12)19/h2-9,20H,10H2,1H3/b7-3-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.874 kcal/mol

Physical Properties
Molecular Weight: 353.201 g/mol	logS: -5.19734	SlogP: 4.7306	Reactive groups: 0

Topological Properties
Globularity: 0.0472279	Sterimol/B1: 2.23493	Sterimol/B2: 4.00992	Sterimol/B3: 4.93247
Sterimol/B4: 5.39153	Sterimol/L: 18.6743

Surface and Volume Properties
Accessible surface: 589.6	Positive charged surface: 308.786	Negative charged surface: 280.814	Volume: 305.75
Hydrophobic surface: 511.089	Hydrophilic surface: 78.511

Pharmacophoric Properties
Hydrogen bond donors: 1	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.