MMsINC Database Search


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MMsINC code: MMs03455666

Type: Neutral
Formula: C₁₈H₁₂Cl₂O₄

SMILES:

Clc1cc(Cl)ccc1-c1oc(cc1)COC(=O)\C=C\c1occc1

InChI:

InChI=1/C18H12Cl2O4/c19-12-3-6-15(16(20)10-12)17-7-4-14(24-17)11-23-18(21)8-5-13-2-1-9-22-13/h1-10H,11H2/b8-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0537 kcal/mol

Physical Properties
Molecular Weight: 363.196 g/mol	logS: -7.40723	SlogP: 5.8694	Reactive groups: 0

Topological Properties
Globularity: 0.0516309	Sterimol/B1: 3.27295	Sterimol/B2: 3.80715	Sterimol/B3: 4.45615
Sterimol/B4: 5.83143	Sterimol/L: 20.3428

Surface and Volume Properties
Accessible surface: 618.888	Positive charged surface: 260.785	Negative charged surface: 358.103	Volume: 314.25
Hydrophobic surface: 555.008	Hydrophilic surface: 63.88

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.