MMsINC Database Search


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MMsINC code: MMs03493626

Type: Neutral
Formula: C₁₉H₁₅NO₈

SMILES:

O1c2cc(c3c(c4c(cc3[N+](=O)[O-])c(OC)cc(OC)c4)c2OC1)C(OC)=O

InChI:

InChI=1/C19H15NO8/c1-24-9-4-11-10(14(5-9)25-2)6-13(20(22)23)16-12(19(21)26-3)7-15-18(17(11)16)28-8-27-15/h4-7H,8H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=171.911 kcal/mol

Physical Properties
Molecular Weight: 385.328 g/mol	logS: -6.36846	SlogP: 3.4337	Reactive groups: 0

Topological Properties
Globularity: 0.0219803	Sterimol/B1: 2.82748	Sterimol/B2: 3.13663	Sterimol/B3: 5.76197
Sterimol/B4: 6.87986	Sterimol/L: 15.9087

Surface and Volume Properties
Accessible surface: 581.566	Positive charged surface: 399.969	Negative charged surface: 158.822	Volume: 321.375
Hydrophobic surface: 446.07	Hydrophilic surface: 135.496

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.