MMsINC Database Search


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MMsINC code: MMs00376808

Type: Neutral
Formula: C₁₈H₁₇ClO₃

SMILES:

ClCCCCOC1(OC(=O)c2c1cccc2)c1ccccc1

InChI:

InChI=1/C18H17ClO3/c19-12-6-7-13-21-18(14-8-2-1-3-9-14)16-11-5-4-10-15(16)17(20)22-18/h1-5,8-11H,6-7,12-13H2/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2993 kcal/mol

Physical Properties
Molecular Weight: 316.784 g/mol	logS: -5.02433	SlogP: 4.4052	Reactive groups: 1

Topological Properties
Globularity: 0.181807	Sterimol/B1: 2.55174	Sterimol/B2: 4.05664	Sterimol/B3: 5.13742
Sterimol/B4: 8.13038	Sterimol/L: 15.7358

Surface and Volume Properties
Accessible surface: 557.807	Positive charged surface: 294.361	Negative charged surface: 263.446	Volume: 299.625
Hydrophobic surface: 428.557	Hydrophilic surface: 129.25

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.