MMsINC Database Search


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MMsINC code: MMs00664419

Type: Neutral
Formula: C₂₀H₂₃NO₆

SMILES:

O(CC(=O)Nc1cc(OC)c(OC)cc1C(OC)=O)c1cccc(C)c1C

InChI:

InChI=1/C20H23NO6/c1-12-7-6-8-16(13(12)2)27-11-19(22)21-15-10-18(25-4)17(24-3)9-14(15)20(23)26-5/h6-10H,11H2,1-5H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.816 kcal/mol

Physical Properties
Molecular Weight: 373.405 g/mol	logS: -4.54857	SlogP: 3.12474	Reactive groups: 0

Topological Properties
Globularity: 0.0259481	Sterimol/B1: 2.41989	Sterimol/B2: 3.85509	Sterimol/B3: 5.90207
Sterimol/B4: 7.08753	Sterimol/L: 18.9326

Surface and Volume Properties
Accessible surface: 666.411	Positive charged surface: 502.027	Negative charged surface: 164.384	Volume: 356.25
Hydrophobic surface: 583.958	Hydrophilic surface: 82.453

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.