MMsINC Database Search


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MMsINC code: MMs00612228

Type: Neutral
Formula: C₁₇H₁₂Cl₂O₃

SMILES:

Clc1cc(Cl)ccc1COc1cc2OC(=O)C=C(c2cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8746 kcal/mol

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

Topological Properties
Globularity: 0.00541388	Sterimol/B1: 2.37525	Sterimol/B2: 2.37783	Sterimol/B3: 3.33325
Sterimol/B4: 6.49808	Sterimol/L: 17.5378

Surface and Volume Properties
Accessible surface: 546.461	Positive charged surface: 227.605	Negative charged surface: 318.856	Volume: 289.375
Hydrophobic surface: 475.38	Hydrophilic surface: 71.081

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.