MMsINC Database Search


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MMsINC code: MMs00744341

Type: Neutral
Formula: C₂₁H₁₂Cl₂O₄

SMILES:

Clc1cc(Cl)ccc1C(Oc1ccc-2c(OC(=O)c3c-2cccc3)c1C)=O

InChI:

InChI=1/C21H12Cl2O4/c1-11-18(26-21(25)16-7-6-12(22)10-17(16)23)9-8-14-13-4-2-3-5-15(13)20(24)27-19(11)14/h2-10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.121 kcal/mol

Physical Properties
Molecular Weight: 399.229 g/mol	logS: -8.43467	SlogP: 5.72062	Reactive groups: 0

Topological Properties
Globularity: 0.0487282	Sterimol/B1: 2.48764	Sterimol/B2: 2.68083	Sterimol/B3: 5.88042
Sterimol/B4: 6.14779	Sterimol/L: 19.6046

Surface and Volume Properties
Accessible surface: 600.085	Positive charged surface: 251.68	Negative charged surface: 338.799	Volume: 338.25
Hydrophobic surface: 532.513	Hydrophilic surface: 67.572

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.