MMsINC Database Search


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MMsINC code: MMs02590406

Type: Neutral
Formula: C₁₇H₁₄Cl₂O₂

SMILES:

Clc1cccc(Cl)c1\C=C\C(=O)c1cc(cc(C)c1O)C

InChI:

InChI=1/C17H14Cl2O2/c1-10-8-11(2)17(21)13(9-10)16(20)7-6-12-14(18)4-3-5-15(12)19/h3-9,21H,1-2H3/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9447 kcal/mol

Physical Properties
Molecular Weight: 321.203 g/mol	logS: -5.70453	SlogP: 5.21194	Reactive groups: 1

Topological Properties
Globularity: 0.0380839	Sterimol/B1: 1.969	Sterimol/B2: 3.37784	Sterimol/B3: 4.47484
Sterimol/B4: 7.53694	Sterimol/L: 15.8099

Surface and Volume Properties
Accessible surface: 547.054	Positive charged surface: 261.158	Negative charged surface: 285.896	Volume: 292.25
Hydrophobic surface: 483.079	Hydrophilic surface: 63.975

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.