MMsINC Database Search


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MMsINC code: MMs02263515

Type: Neutral
Formula: C₁₇H₁₉NO₇

SMILES:

O1C2(C(NC1=O)CCC2)C(=O)c1cc2OCOc2cc1C(OC)OC

InChI:

InChI=1/C17H19NO7/c1-21-15(22-2)10-7-12-11(23-8-24-12)6-9(10)14(19)17-5-3-4-13(17)18-16(20)25-17/h6-7,13,15H,3-5,8H2,1-2H3,(H,18,20)/t13-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8885 kcal/mol

Physical Properties
Molecular Weight: 349.339 g/mol	logS: -2.93684	SlogP: 2.016	Reactive groups: 0

Topological Properties
Globularity: 0.159332	Sterimol/B1: 2.48888	Sterimol/B2: 3.72053	Sterimol/B3: 4.77033
Sterimol/B4: 9.80669	Sterimol/L: 12.847

Surface and Volume Properties
Accessible surface: 555.937	Positive charged surface: 417.499	Negative charged surface: 138.438	Volume: 307
Hydrophobic surface: 397.983	Hydrophilic surface: 157.954

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.