MMsINC Database Search


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MMsINC code: MMs00475794

Type: Neutral
Formula: C₂₁H₂₁NO₇

SMILES:

O1c2c(C(=O)c3c1cccc3)c(O)cc(OC(=O)C(NC(OC(C)(C)C)=O)C)c2

InChI:

InChI=1/C21H21NO7/c1-11(22-20(26)29-21(2,3)4)19(25)27-12-9-14(23)17-16(10-12)28-15-8-6-5-7-13(15)18(17)24/h5-11,23H,1-4H3,(H,22,26)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.059 kcal/mol

Physical Properties
Molecular Weight: 399.399 g/mol	logS: -5.54908	SlogP: 3.5475	Reactive groups: 0

Topological Properties
Globularity: 0.0447812	Sterimol/B1: 2.27955	Sterimol/B2: 2.5616	Sterimol/B3: 5.06004
Sterimol/B4: 7.74855	Sterimol/L: 19.8395

Surface and Volume Properties
Accessible surface: 674.641	Positive charged surface: 418.344	Negative charged surface: 256.297	Volume: 361.125
Hydrophobic surface: 460.349	Hydrophilic surface: 214.292

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.