MMsINC Database Search


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MMsINC code: MMs00735267

Type: Neutral
Formula: C₁₇H₁₇ClO₃

SMILES:

Clc1cc(ccc1OC)C(Oc1ccc(cc1)C(C)C)=O

InChI:

InChI=1/C17H17ClO3/c1-11(2)12-4-7-14(8-5-12)21-17(19)13-6-9-16(20-3)15(18)10-13/h4-11H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5488 kcal/mol

Physical Properties
Molecular Weight: 304.773 g/mol	logS: -5.78797	SlogP: 4.6912	Reactive groups: 0

Topological Properties
Globularity: 0.0353644	Sterimol/B1: 3.44516	Sterimol/B2: 3.57897	Sterimol/B3: 4.24553
Sterimol/B4: 4.65018	Sterimol/L: 18.6035

Surface and Volume Properties
Accessible surface: 558.642	Positive charged surface: 332.887	Negative charged surface: 225.755	Volume: 291
Hydrophobic surface: 484.497	Hydrophilic surface: 74.145

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.