MMsINC Database Search


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MMsINC code: MMs02663391

Type: Neutral
Formula: C₁₆H₁₅ClO₂

SMILES:

Clc1ccc(cc1)CC(Oc1cccc(C)c1C)=O

InChI:

InChI=1/C16H15ClO2/c1-11-4-3-5-15(12(11)2)19-16(18)10-13-6-8-14(17)9-7-13/h3-9H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5654 kcal/mol

Physical Properties
Molecular Weight: 274.747 g/mol	logS: -4.92909	SlogP: 4.10491	Reactive groups: 0

Topological Properties
Globularity: 0.0965967	Sterimol/B1: 2.45188	Sterimol/B2: 3.56698	Sterimol/B3: 4.45472
Sterimol/B4: 6.0952	Sterimol/L: 15.1791

Surface and Volume Properties
Accessible surface: 508.383	Positive charged surface: 260.293	Negative charged surface: 248.09	Volume: 263.625
Hydrophobic surface: 483.086	Hydrophilic surface: 25.297

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.