MMsINC Database Search


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MMsINC code: MMs03363849

Type: Neutral
Formula: C₂₁H₁₈Cl₂O₃

SMILES:

Clc1cc(cc(Cl)c1O)\C=C/1\OC(=O)C(Cc2ccccc2)=C\1C(C)C

InChI:

InChI=1/C21H18Cl2O3/c1-12(2)19-15(8-13-6-4-3-5-7-13)21(25)26-18(19)11-14-9-16(22)20(24)17(23)10-14/h3-7,9-12,24H,8H2,1-2H3/b18-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.126 kcal/mol

Physical Properties
Molecular Weight: 389.278 g/mol	logS: -7.30583	SlogP: 5.79197	Reactive groups: 0

Topological Properties
Globularity: 0.226486	Sterimol/B1: 3.64995	Sterimol/B2: 3.7101	Sterimol/B3: 5.59585
Sterimol/B4: 6.0542	Sterimol/L: 14.0315

Surface and Volume Properties
Accessible surface: 576.011	Positive charged surface: 276.916	Negative charged surface: 299.095	Volume: 348.5
Hydrophobic surface: 455.803	Hydrophilic surface: 120.208

Pharmacophoric Properties
Hydrogen bond donors: 1	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.