MMsINC Database Search


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MMsINC code: MMs01444887

Type: Neutral
Formula: C₁₈H₁₇NO₈

SMILES:

O(C)c1cc(OC)ccc1C(=O)COC(=O)c1cc([N+](=O)[O-])c(OC)cc1

InChI:

InChI=1/C18H17NO8/c1-24-12-5-6-13(17(9-12)26-3)15(20)10-27-18(21)11-4-7-16(25-2)14(8-11)19(22)23/h4-9H,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.338 kcal/mol

Physical Properties
Molecular Weight: 375.333 g/mol	logS: -4.80723	SlogP: 2.6603	Reactive groups: 0

Topological Properties
Globularity: 0.00542236	Sterimol/B1: 2.37574	Sterimol/B2: 2.37709	Sterimol/B3: 3.43698
Sterimol/B4: 7.9076	Sterimol/L: 19.9915

Surface and Volume Properties
Accessible surface: 630.85	Positive charged surface: 416.032	Negative charged surface: 214.818	Volume: 329.125
Hydrophobic surface: 467.122	Hydrophilic surface: 163.728

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.