MMsINC Database Search


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MMsINC code: MMs02573557

Type: Neutral
Formula: C₁₇H₁₇ClO₃

SMILES:

Clc1ccc(OC(C(OCc2ccc(cc2)C)=O)C)cc1

InChI:

InChI=1/C17H17ClO3/c1-12-3-5-14(6-4-12)11-20-17(19)13(2)21-16-9-7-15(18)8-10-16/h3-10,13H,11H2,1-2H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5217 kcal/mol

Physical Properties
Molecular Weight: 304.773 g/mol	logS: -5.14675	SlogP: 4.42552	Reactive groups: 0

Topological Properties
Globularity: 0.0596245	Sterimol/B1: 3.02979	Sterimol/B2: 3.6551	Sterimol/B3: 3.93546
Sterimol/B4: 5.30094	Sterimol/L: 18.9459

Surface and Volume Properties
Accessible surface: 580.556	Positive charged surface: 304.278	Negative charged surface: 276.278	Volume: 290.125
Hydrophobic surface: 514.162	Hydrophilic surface: 66.394

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.