MMsINC Database Search


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MMsINC code: MMs02224119

Type: Neutral
Formula: C₁₆H₁₅ClO

SMILES:

Clc1ccc(cc1)C(C=C)c1cc(ccc1O)C

InChI:

InChI=1/C16H15ClO/c1-3-14(12-5-7-13(17)8-6-12)15-10-11(2)4-9-16(15)18/h3-10,14,18H,1H2,2H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0107 kcal/mol

Physical Properties
Molecular Weight: 258.748 g/mol	logS: -5.03176	SlogP: 4.67192	Reactive groups: 0

Topological Properties
Globularity: 0.337902	Sterimol/B1: 2.9047	Sterimol/B2: 4.38877	Sterimol/B3: 4.42104
Sterimol/B4: 6.86642	Sterimol/L: 12.4761

Surface and Volume Properties
Accessible surface: 487.92	Positive charged surface: 240.499	Negative charged surface: 247.421	Volume: 257.375
Hydrophobic surface: 406.686	Hydrophilic surface: 81.234

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.