MMsINC Database Search


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MMsINC code: MMs01461082

Type: Neutral
Formula: C₂₀H₂₂N₂O₆

SMILES:

O(CCCC)c1ccc(cc1)C(=O)NCC(OCc1cc([N+](=O)[O-])ccc1)=O

InChI:

InChI=1/C20H22N2O6/c1-2-3-11-27-18-9-7-16(8-10-18)20(24)21-13-19(23)28-14-15-5-4-6-17(12-15)22(25)26/h4-10,12H,2-3,11,13-14H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2687 kcal/mol

Physical Properties
Molecular Weight: 386.404 g/mol	logS: -5.59189	SlogP: 3.5133	Reactive groups: 1

Topological Properties
Globularity: 0.0252826	Sterimol/B1: 2.53218	Sterimol/B2: 4.12032	Sterimol/B3: 4.84251
Sterimol/B4: 7.3719	Sterimol/L: 23.8016

Surface and Volume Properties
Accessible surface: 707.816	Positive charged surface: 405.604	Negative charged surface: 302.212	Volume: 359.875
Hydrophobic surface: 503.347	Hydrophilic surface: 204.469

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.