MMsINC Database Search


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MMsINC code: MMs03887474

Type: Neutral
Formula: C₂₁H₂₅NO₇

SMILES:

O(CCC(C)C)c1ccc(OCC(OCCOc2ccc([N+](=O)[O-])cc2)=O)cc1

InChI:

InChI=1/C21H25NO7/c1-16(2)11-12-26-19-7-9-20(10-8-19)29-15-21(23)28-14-13-27-18-5-3-17(4-6-18)22(24)25/h3-10,16H,11-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.888 kcal/mol

Physical Properties
Molecular Weight: 403.431 g/mol	logS: -6.08818	SlogP: 4.0207	Reactive groups: 1

Topological Properties
Globularity: 0.0221647	Sterimol/B1: 2.1864	Sterimol/B2: 3.72383	Sterimol/B3: 5.0739
Sterimol/B4: 8.25585	Sterimol/L: 23.1684

Surface and Volume Properties
Accessible surface: 745.223	Positive charged surface: 448.233	Negative charged surface: 296.99	Volume: 380
Hydrophobic surface: 561.965	Hydrophilic surface: 183.258

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.