MMsINC Database Search


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MMsINC code: MMs01476253

Type: Neutral
Formula: C₂₀H₁₉NO₇

SMILES:

O(CC(=O)Nc1cc(cc(c1)C(OC)=O)C(OC)=O)c1cc(ccc1)C(=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.533 kcal/mol

Physical Properties
Molecular Weight: 385.372 g/mol	logS: -4.50742	SlogP: 2.4799	Reactive groups: 0

Topological Properties
Globularity: 0.0167326	Sterimol/B1: 2.52695	Sterimol/B2: 3.59424	Sterimol/B3: 5.62074
Sterimol/B4: 5.84777	Sterimol/L: 21.1027

Surface and Volume Properties
Accessible surface: 685.78	Positive charged surface: 451.119	Negative charged surface: 234.66	Volume: 354
Hydrophobic surface: 509.406	Hydrophilic surface: 176.374

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.