MMsINC Database Search


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MMsINC code: MMs00946494

Type: Neutral
Formula: C₁₉H₂₅NO₈

SMILES:

O(C(=O)c1nc(ccc1)C(OC(C(OC(C)C)=O)C)=O)C(C(OC(C)C)=O)C

InChI:

InChI=1/C19H25NO8/c1-10(2)25-16(21)12(5)27-18(23)14-8-7-9-15(20-14)19(24)28-13(6)17(22)26-11(3)4/h7-13H,1-6H3/t12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.72 kcal/mol

Physical Properties
Molecular Weight: 395.408 g/mol	logS: -3.97564	SlogP: 2.0754	Reactive groups: 0

Topological Properties
Globularity: 0.107151	Sterimol/B1: 2.44983	Sterimol/B2: 4.12692	Sterimol/B3: 4.31027
Sterimol/B4: 11.8747	Sterimol/L: 16.2955

Surface and Volume Properties
Accessible surface: 736.654	Positive charged surface: 462.09	Negative charged surface: 274.565	Volume: 372.125
Hydrophobic surface: 464.866	Hydrophilic surface: 271.788

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.