MMsINC Database Search


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MMsINC code: MMs02104161

Type: Neutral
Formula: C₁₇H₁₅ClO₃

SMILES:

Clc1cc(ccc1)C(CC(=O)c1ccccc1)C(OC)=O

InChI:

InChI=1/C17H15ClO3/c1-21-17(20)15(13-8-5-9-14(18)10-13)11-16(19)12-6-3-2-4-7-12/h2-10,15H,11H2,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9484 kcal/mol

Physical Properties
Molecular Weight: 302.757 g/mol	logS: -4.4181	SlogP: 3.8696	Reactive groups: 0

Topological Properties
Globularity: 0.105548	Sterimol/B1: 2.09942	Sterimol/B2: 4.07426	Sterimol/B3: 4.64108
Sterimol/B4: 8.0029	Sterimol/L: 14.578

Surface and Volume Properties
Accessible surface: 543.582	Positive charged surface: 293.947	Negative charged surface: 249.635	Volume: 284
Hydrophobic surface: 497.41	Hydrophilic surface: 46.172

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.