MMsINC Database Search


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MMsINC code: MMs01475445

Type: Neutral
Formula: C₁₈H₂₄N₂O₇

SMILES:

O(C)c1cc(C(OCC(=O)N2C(CCCC2C)C)=O)c([N+](=O)[O-])cc1OC

InChI:

InChI=1/C18H24N2O7/c1-11-6-5-7-12(2)19(11)17(21)10-27-18(22)13-8-15(25-3)16(26-4)9-14(13)20(23)24/h8-9,11-12H,5-7,10H2,1-4H3/t11-,12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=259.509 kcal/mol

Physical Properties
Molecular Weight: 380.397 g/mol	logS: -4.13275	SlogP: 2.5583	Reactive groups: 0

Topological Properties
Globularity: 0.0945229	Sterimol/B1: 2.33133	Sterimol/B2: 4.79799	Sterimol/B3: 6.29673
Sterimol/B4: 6.48658	Sterimol/L: 17.5965

Surface and Volume Properties
Accessible surface: 631.379	Positive charged surface: 437.819	Negative charged surface: 193.559	Volume: 341.75
Hydrophobic surface: 461.95	Hydrophilic surface: 169.429

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.