MMsINC Database Search


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MMsINC code: MMs02701923

Type: Neutral
Formula: C₁₉H₁₈ClNO₃

SMILES:

Clc1ccc(OCCn2cc(c3c2cccc3)C(OC)=O)cc1C

InChI:

InChI=1/C19H18ClNO3/c1-13-11-14(7-8-17(13)20)24-10-9-21-12-16(19(22)23-2)15-5-3-4-6-18(15)21/h3-8,11-12H,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.826 kcal/mol

Physical Properties
Molecular Weight: 343.81 g/mol	logS: -4.69	SlogP: 4.73512	Reactive groups: 0

Topological Properties
Globularity: 0.0709431	Sterimol/B1: 3.25122	Sterimol/B2: 5.0399	Sterimol/B3: 5.35824
Sterimol/B4: 6.67782	Sterimol/L: 17.2623

Surface and Volume Properties
Accessible surface: 613.889	Positive charged surface: 357.004	Negative charged surface: 251.52	Volume: 324
Hydrophobic surface: 557.824	Hydrophilic surface: 56.065

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.