MMsINC Database Search


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MMsINC code: MMs00259217

Type: Neutral
Formula: C₂₁H₁₄Cl₂O₄

SMILES:

Clc1ccc(cc1)C(Oc1cccc(OC(=O)c2ccc(Cl)cc2)c1C)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.17 kcal/mol

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

Topological Properties
Globularity: 0.077461	Sterimol/B1: 2.61791	Sterimol/B2: 4.68034	Sterimol/B3: 4.73064
Sterimol/B4: 6.47674	Sterimol/L: 19.6531

Surface and Volume Properties
Accessible surface: 637.603	Positive charged surface: 267.989	Negative charged surface: 369.614	Volume: 349.625
Hydrophobic surface: 590.037	Hydrophilic surface: 47.566

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.