MMsINC Database Search


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MMsINC code: MMs01462662

Type: Neutral
Formula: C₂₀H₂₃NO₅

SMILES:

O(C)c1cc(ccc1OC)C(OCC(=O)c1cc(n(c1C)C1CC1)C)=O

InChI:

InChI=1/C20H23NO5/c1-12-9-16(13(2)21(12)15-6-7-15)17(22)11-26-20(23)14-5-8-18(24-3)19(10-14)25-4/h5,8-10,15H,6-7,11H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.903 kcal/mol

Physical Properties
Molecular Weight: 357.406 g/mol	logS: -3.48301	SlogP: 3.59224	Reactive groups: 0

Topological Properties
Globularity: 0.0125438	Sterimol/B1: 2.40395	Sterimol/B2: 2.58501	Sterimol/B3: 3.40462
Sterimol/B4: 7.14612	Sterimol/L: 19.6775

Surface and Volume Properties
Accessible surface: 654.376	Positive charged surface: 458.984	Negative charged surface: 195.392	Volume: 349.5
Hydrophobic surface: 532.414	Hydrophilic surface: 121.962

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.