MMsINC Database Search


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MMsINC code: MMs02794387

Type: Neutral
Formula: C₁₆H₁₅ClO₃

SMILES:

Clc1cc(ccc1)CCC(Oc1ccc(OC)cc1)=O

InChI:

InChI=1/C16H15ClO3/c1-19-14-6-8-15(9-7-14)20-16(18)10-5-12-3-2-4-13(17)11-12/h2-4,6-9,11H,5,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0813 kcal/mol

Physical Properties
Molecular Weight: 290.746 g/mol	logS: -4.227	SlogP: 3.88677	Reactive groups: 0

Topological Properties
Globularity: 0.0210142	Sterimol/B1: 2.59375	Sterimol/B2: 3.24351	Sterimol/B3: 4.36587
Sterimol/B4: 4.48848	Sterimol/L: 18.4839

Surface and Volume Properties
Accessible surface: 548.229	Positive charged surface: 306.668	Negative charged surface: 241.561	Volume: 272.375
Hydrophobic surface: 503.686	Hydrophilic surface: 44.543

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.