MMsINC Database Search


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MMsINC code: MMs01508519

Type: Neutral
Formula: C₁₉H₁₂Cl₂O₅

SMILES:

Clc1c(cccc1Cl)-c1oc(cc1)\C=C\C(=O)C=1C(OC(=CC=1O)C)=O

InChI:

InChI=1/C19H12Cl2O5/c1-10-9-15(23)17(19(24)25-10)14(22)7-5-11-6-8-16(26-11)12-3-2-4-13(20)18(12)21/h2-9,23H,1H3/b7-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9473 kcal/mol

Physical Properties
Molecular Weight: 391.206 g/mol	logS: -7.45638	SlogP: 5.1084	Reactive groups: 1

Topological Properties
Globularity: 0.0219771	Sterimol/B1: 2.38091	Sterimol/B2: 3.28696	Sterimol/B3: 3.73349
Sterimol/B4: 8.06609	Sterimol/L: 18.0585

Surface and Volume Properties
Accessible surface: 615.145	Positive charged surface: 282.093	Negative charged surface: 333.052	Volume: 325.875
Hydrophobic surface: 490.737	Hydrophilic surface: 124.408

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

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Ions/Tautomers related molecules: no related molecules available.