MMsINC Database Search


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MMsINC code: MMs02224118

Type: Neutral
Formula: C₁₆H₁₅ClO

SMILES:

Clc1cc(ccc1)C(C=C)c1cc(ccc1O)C

InChI:

InChI=1/C16H15ClO/c1-3-14(12-5-4-6-13(17)10-12)15-9-11(2)7-8-16(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)=70.0622 kcal/mol

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

Topological Properties
Globularity: 0.344236	Sterimol/B1: 3.71861	Sterimol/B2: 4.13852	Sterimol/B3: 4.66553
Sterimol/B4: 6.7001	Sterimol/L: 11.4661

Surface and Volume Properties
Accessible surface: 485.25	Positive charged surface: 238.462	Negative charged surface: 246.788	Volume: 255.625
Hydrophobic surface: 404.017	Hydrophilic surface: 81.233

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.