MMsINC Database Search


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MMsINC code: MMs01549143

Type: Neutral
Formula: C₁₇H₁₅NO₈

SMILES:

O1c2cc(ccc2OC1)COC(=O)c1cc(OC)c(OC)cc1[N+](=O)[O-]

InChI:

InChI=1/C17H15NO8/c1-22-14-6-11(12(18(20)21)7-15(14)23-2)17(19)24-8-10-3-4-13-16(5-10)26-9-25-13/h3-7H,8-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.78 kcal/mol

Physical Properties
Molecular Weight: 361.306 g/mol	logS: -4.3806	SlogP: 2.9641	Reactive groups: 0

Topological Properties
Globularity: 0.0476809	Sterimol/B1: 2.56994	Sterimol/B2: 3.55221	Sterimol/B3: 3.98292
Sterimol/B4: 8.6759	Sterimol/L: 17.8537

Surface and Volume Properties
Accessible surface: 603.998	Positive charged surface: 397.653	Negative charged surface: 206.345	Volume: 307.25
Hydrophobic surface: 425.428	Hydrophilic surface: 178.57

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.