MMsINC Database Search


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MMsINC code: MMs00752091

Type: Neutral
Formula: C₁₉H₁₆Cl₂O₃

SMILES:

Clc1ccc(Cl)cc1-c1oc(cc1)C=C1C(=O)CC(CC1=O)(C)C

InChI:

InChI=1/C19H16Cl2O3/c1-19(2)9-16(22)14(17(23)10-19)8-12-4-6-18(24-12)13-7-11(20)3-5-15(13)21/h3-8H,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.32 kcal/mol

Physical Properties
Molecular Weight: 363.24 g/mol	logS: -7.29677	SlogP: 5.595	Reactive groups: 1

Topological Properties
Globularity: 0.105257	Sterimol/B1: 2.27784	Sterimol/B2: 4.37756	Sterimol/B3: 5.07698
Sterimol/B4: 7.26526	Sterimol/L: 15.2598

Surface and Volume Properties
Accessible surface: 576.602	Positive charged surface: 273.808	Negative charged surface: 302.794	Volume: 320.625
Hydrophobic surface: 489.46	Hydrophilic surface: 87.142

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.