MMsINC Database Search


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MMsINC code: MMs00079996

Type: Neutral
Formula: C₁₆H₁₅ClO₂

SMILES:

Clc1ccc(cc1)C(Oc1ccc(cc1)C(C)C)=O

InChI:

InChI=1/C16H15ClO2/c1-11(2)12-5-9-15(10-6-12)19-16(18)13-3-7-14(17)8-4-13/h3-11H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3645 kcal/mol

Physical Properties
Molecular Weight: 274.747 g/mol	logS: -5.73759	SlogP: 4.6826	Reactive groups: 0

Topological Properties
Globularity: 0.0481639	Sterimol/B1: 2.66855	Sterimol/B2: 3.36267	Sterimol/B3: 3.59311
Sterimol/B4: 4.79938	Sterimol/L: 17.6412

Surface and Volume Properties
Accessible surface: 520.746	Positive charged surface: 268.172	Negative charged surface: 252.573	Volume: 265.125
Hydrophobic surface: 448.842	Hydrophilic surface: 71.904

Pharmacophoric Properties
Hydrogen bond donors: 0	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.