MMsINC Database Search


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MMsINC code: MMs00510848

Type: Neutral
Formula: C₂₀H₂₃NO₆

SMILES:

O(C)c1cc(ccc1O)-c1c(C(OCC)=O)c(nc(C)c1C(OCC)=O)C

InChI:

InChI=1/C20H23NO6/c1-6-26-19(23)16-11(3)21-12(4)17(20(24)27-7-2)18(16)13-8-9-14(22)15(10-13)25-5/h8-10,22H,6-7H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.2256 kcal/mol

Physical Properties
Molecular Weight: 373.405 g/mol	logS: -4.28621	SlogP: 3.43304	Reactive groups: 0

Topological Properties
Globularity: 0.209628	Sterimol/B1: 4.25071	Sterimol/B2: 5.09937	Sterimol/B3: 5.52948
Sterimol/B4: 7.1166	Sterimol/L: 15.5366

Surface and Volume Properties
Accessible surface: 643.418	Positive charged surface: 455.846	Negative charged surface: 186.649	Volume: 353.625
Hydrophobic surface: 487.729	Hydrophilic surface: 155.689

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.