MMsINC Database Search


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MMsINC code: MMs01449858

Type: Neutral
Formula: C₁₈H₂₄N₂O₇

SMILES:

O(C)c1cc(C(OCC(=O)N(C)C2CCCCC2)=O)c([N+](=O)[O-])cc1OC

InChI:

InChI=1/C18H24N2O7/c1-19(12-7-5-4-6-8-12)17(21)11-27-18(22)13-9-15(25-2)16(26-3)10-14(13)20(23)24/h9-10,12H,4-8,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.395 kcal/mol

Physical Properties
Molecular Weight: 380.397 g/mol	logS: -4.19532	SlogP: 2.5599	Reactive groups: 0

Topological Properties
Globularity: 0.0516297	Sterimol/B1: 2.45097	Sterimol/B2: 3.9662	Sterimol/B3: 5.43644
Sterimol/B4: 7.54553	Sterimol/L: 19.4269

Surface and Volume Properties
Accessible surface: 650.602	Positive charged surface: 469.54	Negative charged surface: 181.062	Volume: 345.625
Hydrophobic surface: 503.001	Hydrophilic surface: 147.601

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.