MMsINC Database Search


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MMsINC code: MMs02548575

Type: Neutral
Formula: C₁₅H₁₅ClO

SMILES:

Clc1cc(ccc1)C(O)c1ccc(cc1)CC

InChI:

InChI=1/C15H15ClO/c1-2-11-6-8-12(9-7-11)15(17)13-4-3-5-14(16)10-13/h3-10,15,17H,2H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.701 kcal/mol

Physical Properties
Molecular Weight: 246.737 g/mol	logS: -4.64723	SlogP: 4.07957	Reactive groups: 0

Topological Properties
Globularity: 0.19845	Sterimol/B1: 3.34232	Sterimol/B2: 3.42596	Sterimol/B3: 4.57175
Sterimol/B4: 5.50288	Sterimol/L: 12.8041

Surface and Volume Properties
Accessible surface: 473.273	Positive charged surface: 235.432	Negative charged surface: 237.841	Volume: 245.5
Hydrophobic surface: 411.91	Hydrophilic surface: 61.363

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.