MMsINC Database Search


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MMsINC code: MMs00677044

Type: Neutral
Formula: C₁₉H₁₇ClO₃

SMILES:

Clc1cc2c(OC(=O)C=C2CC)cc1OCc1ccccc1C

InChI:

InChI=1/C19H17ClO3/c1-3-13-8-19(21)23-17-10-18(16(20)9-15(13)17)22-11-14-7-5-4-6-12(14)2/h4-10H,3,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5219 kcal/mol

Physical Properties
Molecular Weight: 328.795 g/mol	logS: -6.64311	SlogP: 5.20622	Reactive groups: 0

Topological Properties
Globularity: 0.0176303	Sterimol/B1: 2.10743	Sterimol/B2: 3.49956	Sterimol/B3: 3.98798
Sterimol/B4: 6.8498	Sterimol/L: 16.4833

Surface and Volume Properties
Accessible surface: 562.278	Positive charged surface: 288.458	Negative charged surface: 273.82	Volume: 306.75
Hydrophobic surface: 469.23	Hydrophilic surface: 93.048

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.