MMsINC Database Search


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MMsINC code: MMs00259070

Type: Neutral
Formula: C₂₁H₁₄Cl₂O₄

SMILES:

Clc1ccccc1C(Oc1cccc(OC(=O)c2ccccc2Cl)c1C)=O

InChI:

InChI=1/C21H14Cl2O4/c1-13-18(26-20(24)14-7-2-4-9-16(14)22)11-6-12-19(13)27-21(25)15-8-3-5-10-17(15)23/h2-12H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.085 kcal/mol

Physical Properties
Molecular Weight: 401.245 g/mol	logS: -7.24205	SlogP: 5.74022	Reactive groups: 0

Topological Properties
Globularity: 0.0873706	Sterimol/B1: 2.63968	Sterimol/B2: 3.96789	Sterimol/B3: 5.84122
Sterimol/B4: 6.41593	Sterimol/L: 17.4569

Surface and Volume Properties
Accessible surface: 627.213	Positive charged surface: 287.168	Negative charged surface: 340.045	Volume: 349.5
Hydrophobic surface: 596.743	Hydrophilic surface: 30.47

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.