MMsINC Database Search


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MMsINC code: MMs02012414

Type: Neutral
Formula: C₂₁H₂₅NO₇

SMILES:

O(CCC(C)C)c1cc(OCC(OCCOc2ccc([N+](=O)[O-])cc2)=O)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.31 kcal/mol

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

Topological Properties
Globularity: 0.014743	Sterimol/B1: 3.16135	Sterimol/B2: 3.44339	Sterimol/B3: 4.27129
Sterimol/B4: 5.19549	Sterimol/L: 25.8324

Surface and Volume Properties
Accessible surface: 743.239	Positive charged surface: 448.734	Negative charged surface: 294.504	Volume: 379.875
Hydrophobic surface: 560.519	Hydrophilic surface: 182.72

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.