MMsINC Database Search


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MMsINC code: MMs02713776

Type: Neutral
Formula: C₁₅H₁₃ClO₂

SMILES:

Clc1cc(ccc1OCc1cc(ccc1)C)C=O

InChI:

InChI=1/C15H13ClO2/c1-11-3-2-4-13(7-11)10-18-15-6-5-12(9-17)8-14(15)16/h2-9H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0892 kcal/mol

Physical Properties
Molecular Weight: 260.72 g/mol	logS: -4.41748	SlogP: 4.30632	Reactive groups: 1

Topological Properties
Globularity: 0.0801868	Sterimol/B1: 2.38006	Sterimol/B2: 3.27217	Sterimol/B3: 5.23902
Sterimol/B4: 5.91483	Sterimol/L: 15.4891

Surface and Volume Properties
Accessible surface: 497.054	Positive charged surface: 257.356	Negative charged surface: 239.698	Volume: 246.5
Hydrophobic surface: 429.968	Hydrophilic surface: 67.086

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.