MMsINC Database Search


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MMsINC code: MMs00586753

Type: Neutral
Formula: C₁₉H₁₇ClO₃

SMILES:

Clc1cc(ccc1)COc1cc2OC(=O)C=C(c2cc1)CCC

InChI:

InChI=1/C19H17ClO3/c1-2-4-14-10-19(21)23-18-11-16(7-8-17(14)18)22-12-13-5-3-6-15(20)9-13/h3,5-11H,2,4,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6539 kcal/mol

Physical Properties
Molecular Weight: 328.795 g/mol	logS: -6.68441	SlogP: 5.2879	Reactive groups: 0

Topological Properties
Globularity: 0.0499582	Sterimol/B1: 2.09423	Sterimol/B2: 3.83482	Sterimol/B3: 4.59545
Sterimol/B4: 8.40067	Sterimol/L: 17.3165

Surface and Volume Properties
Accessible surface: 588.04	Positive charged surface: 306.518	Negative charged surface: 281.522	Volume: 309.5
Hydrophobic surface: 487.747	Hydrophilic surface: 100.293

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.