MMsINC Database Search


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MMsINC code: MMs00592056

Type: Neutral
Formula: C₁₆H₁₅ClO₂

SMILES:

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

InChI:

InChI=1/C16H15ClO2/c1-2-3-12-4-10-15(11-5-12)19-16(18)13-6-8-14(17)9-7-13/h4-11H,2-3H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5297 kcal/mol

Physical Properties
Molecular Weight: 274.747 g/mol	logS: -5.73759	SlogP: 4.51167	Reactive groups: 0

Topological Properties
Globularity: 0.0386488	Sterimol/B1: 2.6737	Sterimol/B2: 3.52704	Sterimol/B3: 3.67703
Sterimol/B4: 3.77494	Sterimol/L: 18.6141

Surface and Volume Properties
Accessible surface: 526.462	Positive charged surface: 280.8	Negative charged surface: 245.661	Volume: 265.75
Hydrophobic surface: 472.956	Hydrophilic surface: 53.506

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.