MMsINC Database Search


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MMsINC code: MMs00058041

Type: Neutral
Formula: C₁₅H₁₁ClO₂

SMILES:

Clc1ccc(cc1)\C=C\C(=O)c1ccc(O)cc1

InChI:

InChI=1/C15H11ClO2/c16-13-6-1-11(2-7-13)3-10-15(18)12-4-8-14(17)9-5-12/h1-10,17H/b10-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6315 kcal/mol

Physical Properties
Molecular Weight: 258.704 g/mol	logS: -4.33585	SlogP: 3.9417	Reactive groups: 1

Topological Properties
Globularity: 0.00152046	Sterimol/B1: 2.097	Sterimol/B2: 2.25006	Sterimol/B3: 3.14605
Sterimol/B4: 5.34158	Sterimol/L: 16.2824

Surface and Volume Properties
Accessible surface: 485.012	Positive charged surface: 206.895	Negative charged surface: 278.117	Volume: 241.75
Hydrophobic surface: 399.235	Hydrophilic surface: 85.777

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.