MMsINC Database Search


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MMsINC code: MMs01560593

Type: Neutral
Formula: C₂₁H₂₃NO₈

SMILES:

O(C)c1cc(OC)c(OC)cc1C(OCC(=O)Nc1cc(ccc1C)C(OC)=O)=O

InChI:

InChI=1/C21H23NO8/c1-12-6-7-13(20(24)29-5)8-15(12)22-19(23)11-30-21(25)14-9-17(27-3)18(28-4)10-16(14)26-2/h6-10H,11H2,1-5H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.347 kcal/mol

Physical Properties
Molecular Weight: 417.414 g/mol	logS: -4.45638	SlogP: 2.60292	Reactive groups: 0

Topological Properties
Globularity: 0.0185948	Sterimol/B1: 2.07296	Sterimol/B2: 2.46643	Sterimol/B3: 3.96674
Sterimol/B4: 9.65591	Sterimol/L: 19.1132

Surface and Volume Properties
Accessible surface: 724.856	Positive charged surface: 556.065	Negative charged surface: 168.792	Volume: 383.25
Hydrophobic surface: 596.224	Hydrophilic surface: 128.632

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.