MMsINC Database Search


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MMsINC code: MMs03625069

Type: Neutral
Formula: C₂₁H₁₉NO₇

SMILES:

O(C)c1cc(OC)ccc1C(=O)COC(=O)CCN1C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C21H19NO7/c1-27-13-7-8-16(18(11-13)28-2)17(23)12-29-19(24)9-10-22-20(25)14-5-3-4-6-15(14)21(22)26/h3-8,11H,9-10,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7181 kcal/mol

Physical Properties
Molecular Weight: 397.383 g/mol	logS: -4.42483	SlogP: 2.116	Reactive groups: 1

Topological Properties
Globularity: 0.025185	Sterimol/B1: 1.969	Sterimol/B2: 3.99561	Sterimol/B3: 4.00014
Sterimol/B4: 8.1321	Sterimol/L: 22.1571

Surface and Volume Properties
Accessible surface: 683.23	Positive charged surface: 448.746	Negative charged surface: 234.484	Volume: 357.875
Hydrophobic surface: 519.09	Hydrophilic surface: 164.14

Pharmacophoric Properties
Hydrogen bond donors: 0	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.