MMsINC Database Search


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MMsINC code: MMs01690683

Type: Neutral
Formula: C₁₈H₁₄Cl₂O₄

SMILES:

Clc1cc(Cl)ccc1\C=C\C(=O)c1ccc(OC(C(O)=O)C)cc1

InChI:

InChI=1/C18H14Cl2O4/c1-11(18(22)23)24-15-7-3-13(4-8-15)17(21)9-5-12-2-6-14(19)10-16(12)20/h2-11H,1H3,(H,22,23)/b9-5+/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9353 kcal/mol

Physical Properties
Molecular Weight: 365.212 g/mol	logS: -5.80552	SlogP: 4.7414	Reactive groups: 1

Topological Properties
Globularity: 0.0183221	Sterimol/B1: 2.15459	Sterimol/B2: 3.8272	Sterimol/B3: 4.03798
Sterimol/B4: 6.5377	Sterimol/L: 18.3365

Surface and Volume Properties
Accessible surface: 596.011	Positive charged surface: 243.465	Negative charged surface: 352.546	Volume: 318.25
Hydrophobic surface: 439.125	Hydrophilic surface: 156.886

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01690684
ENAMINE-ZINC06649452