MMsINC Database Search


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MMsINC code: MMs03539945

Type: Neutral
Formula: C₁₄H₁₁ClO

SMILES:

Clc1ccc(cc1)\C=C/c1cc(O)ccc1

InChI:

InChI=1/C14H11ClO/c15-13-8-6-11(7-9-13)4-5-12-2-1-3-14(16)10-12/h1-10,16H/b5-4-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7881 kcal/mol

Physical Properties
Molecular Weight: 230.694 g/mol	logS: -4.6314	SlogP: 4.216	Reactive groups: 0

Topological Properties
Globularity: 0.121578	Sterimol/B1: 2.11061	Sterimol/B2: 3.73573	Sterimol/B3: 4.44928
Sterimol/B4: 5.88872	Sterimol/L: 12.3085

Surface and Volume Properties
Accessible surface: 430.392	Positive charged surface: 215.252	Negative charged surface: 215.141	Volume: 219.75
Hydrophobic surface: 378.58	Hydrophilic surface: 51.812

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.