MMsINC Database Search


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MMsINC code: MMs02339512

Type: Neutral
Formula: C₁₅H₁₅ClO₂

SMILES:

Clc1ccc(cc1)CC(O)c1ccc(OC)cc1

InChI:

InChI=1/C15H15ClO2/c1-18-14-8-4-12(5-9-14)15(17)10-11-2-6-13(16)7-3-11/h2-9,15,17H,10H2,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8704 kcal/mol

Physical Properties
Molecular Weight: 262.736 g/mol	logS: -3.76994	SlogP: 3.72017	Reactive groups: 0

Topological Properties
Globularity: 0.0271451	Sterimol/B1: 2.39306	Sterimol/B2: 3.23336	Sterimol/B3: 3.57703
Sterimol/B4: 4.63537	Sterimol/L: 17.5279

Surface and Volume Properties
Accessible surface: 493.414	Positive charged surface: 270.598	Negative charged surface: 222.815	Volume: 253.25
Hydrophobic surface: 451.915	Hydrophilic surface: 41.499

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.