MMsINC Database Search


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MMsINC code: MMs00612227

Type: Neutral
Formula: C₁₇H₁₂Cl₂O₃

SMILES:

Clc1cc(ccc1Cl)COc1cc2OC(=O)C=C(c2cc1)C

InChI:

InChI=1/C17H12Cl2O3/c1-10-6-17(20)22-16-8-12(3-4-13(10)16)21-9-11-2-5-14(18)15(19)7-11/h2-8H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1708 kcal/mol

Physical Properties
Molecular Weight: 335.186 g/mol	logS: -6.38826	SlogP: 5.1611	Reactive groups: 0

Topological Properties
Globularity: 0.0505931	Sterimol/B1: 2.06516	Sterimol/B2: 3.72609	Sterimol/B3: 4.63539
Sterimol/B4: 6.50221	Sterimol/L: 17.5392

Surface and Volume Properties
Accessible surface: 557.748	Positive charged surface: 239.265	Negative charged surface: 318.483	Volume: 289.125
Hydrophobic surface: 482.176	Hydrophilic surface: 75.572

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.