MMsINC Database Search


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MMsINC code: MMs01469074

Type: Neutral
Formula: C₂₀H₁₉NO₇

SMILES:

O(C(=O)c1ccccc1C)CC(=O)Nc1cc(cc(c1)C(OC)=O)C(OC)=O

InChI:

InChI=1/C20H19NO7/c1-12-6-4-5-7-16(12)20(25)28-11-17(22)21-15-9-13(18(23)26-2)8-14(10-15)19(24)27-3/h4-10H,11H2,1-3H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.676 kcal/mol

Physical Properties
Molecular Weight: 385.372 g/mol	logS: -5.00042	SlogP: 2.36372	Reactive groups: 0

Topological Properties
Globularity: 0.0213892	Sterimol/B1: 2.91339	Sterimol/B2: 3.15327	Sterimol/B3: 3.71313
Sterimol/B4: 8.29335	Sterimol/L: 20.0845

Surface and Volume Properties
Accessible surface: 687.256	Positive charged surface: 464.576	Negative charged surface: 222.68	Volume: 351.5
Hydrophobic surface: 533.523	Hydrophilic surface: 153.733

Pharmacophoric Properties
Hydrogen bond donors: 1	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.