MMsINC Database Search


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MMsINC code: MMs03236646

Type: Neutral
Formula: C₁₈H₁₈N₂O₅

SMILES:

Oc1ccc([N+](=O)[O-])cc1\C=N\c1ccc(cc1)C(OCCCC)=O

InChI:

InChI=1/C18H18N2O5/c1-2-3-10-25-18(22)13-4-6-15(7-5-13)19-12-14-11-16(20(23)24)8-9-17(14)21/h4-9,11-12,21H,2-3,10H2,1H3/b19-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5642 kcal/mol

Physical Properties
Molecular Weight: 342.351 g/mol	logS: -5.16383	SlogP: 4.0079	Reactive groups: 0

Topological Properties
Globularity: 0.0144666	Sterimol/B1: 2.53949	Sterimol/B2: 3.34162	Sterimol/B3: 3.60475
Sterimol/B4: 6.56173	Sterimol/L: 21.1515

Surface and Volume Properties
Accessible surface: 626.311	Positive charged surface: 364.1	Negative charged surface: 262.212	Volume: 317.5
Hydrophobic surface: 432.2	Hydrophilic surface: 194.111

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.