MMsINC Database Search


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MMsINC code: MMs01599080

Type: Neutral
Formula: C₁₉H₂₃NO₅

SMILES:

O(CC)c1cc(ccc1OC)C(OCC(=O)c1cc(n(C)c1C)C)=O

InChI:

InChI=1/C19H23NO5/c1-6-24-18-10-14(7-8-17(18)23-5)19(22)25-11-16(21)15-9-12(2)20(4)13(15)3/h7-10H,6,11H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7598 kcal/mol

Physical Properties
Molecular Weight: 345.395 g/mol	logS: -3.25784	SlogP: 3.44814	Reactive groups: 0

Topological Properties
Globularity: 0.00837401	Sterimol/B1: 2.50585	Sterimol/B2: 2.51296	Sterimol/B3: 2.56646
Sterimol/B4: 8.24686	Sterimol/L: 18.687

Surface and Volume Properties
Accessible surface: 650.17	Positive charged surface: 459.898	Negative charged surface: 190.272	Volume: 343.125
Hydrophobic surface: 533.336	Hydrophilic surface: 116.834

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.