MMsINC Database Search


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MMsINC code: MMs02278625

Type: Neutral
Formula: C₁₉H₂₂O₅

SMILES:

O1CCOC1(C)c1cc(ccc1)C1CCC2(OCCO2)C=CC1=O

InChI:

InChI=1/C19H22O5/c1-18(21-9-10-22-18)15-4-2-3-14(13-15)16-5-7-19(8-6-17(16)20)23-11-12-24-19/h2-4,6,8,13,16H,5,7,9-12H2,1H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4763 kcal/mol

Physical Properties
Molecular Weight: 330.38 g/mol	logS: -3.96495	SlogP: 2.9634	Reactive groups: 1

Topological Properties
Globularity: 0.0938353	Sterimol/B1: 2.67197	Sterimol/B2: 3.9734	Sterimol/B3: 5.05298
Sterimol/B4: 5.44101	Sterimol/L: 16.7022

Surface and Volume Properties
Accessible surface: 570.915	Positive charged surface: 424.332	Negative charged surface: 146.583	Volume: 315.625
Hydrophobic surface: 494.791	Hydrophilic surface: 76.124

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.