MMsINC Database Search


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MMsINC code: MMs01493251

Type: Neutral
Formula: C₁₈H₁₇NO₈

SMILES:

O1c2c(cc([N+](=O)[O-])cc2COC(=O)c2cc(OC)c(OC)cc2)COC1

InChI:

InChI=1/C18H17NO8/c1-23-15-4-3-11(7-16(15)24-2)18(20)26-9-13-6-14(19(21)22)5-12-8-25-10-27-17(12)13/h3-7H,8-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.584 kcal/mol

Physical Properties
Molecular Weight: 375.333 g/mol	logS: -4.44642	SlogP: 3.3683	Reactive groups: 0

Topological Properties
Globularity: 0.00933653	Sterimol/B1: 2.54811	Sterimol/B2: 2.67016	Sterimol/B3: 3.49221
Sterimol/B4: 7.56181	Sterimol/L: 16.9286

Surface and Volume Properties
Accessible surface: 618.549	Positive charged surface: 407.287	Negative charged surface: 211.262	Volume: 324.625
Hydrophobic surface: 424.639	Hydrophilic surface: 193.91

Pharmacophoric Properties
Hydrogen bond donors: 0	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.