MMsINC Database Search


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MMsINC code: MMs02130806

Type: Neutral
Formula: C₁₈H₁₈N₂O₅

SMILES:

O1c2c(NC1c1cc([N+](=O)[O-])ccc1)cc(cc2)CCC(OCC)=O

InChI:

InChI=1/C18H18N2O5/c1-2-24-17(21)9-7-12-6-8-16-15(10-12)19-18(25-16)13-4-3-5-14(11-13)20(22)23/h3-6,8,10-11,18-19H,2,7,9H2,1H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5347 kcal/mol

Physical Properties
Molecular Weight: 342.351 g/mol	logS: -4.47175	SlogP: 3.68907	Reactive groups: 1

Topological Properties
Globularity: 0.0365866	Sterimol/B1: 2.58498	Sterimol/B2: 3.53702	Sterimol/B3: 3.94166
Sterimol/B4: 6.62502	Sterimol/L: 20.1367

Surface and Volume Properties
Accessible surface: 610.606	Positive charged surface: 349.27	Negative charged surface: 261.336	Volume: 314.25
Hydrophobic surface: 426.547	Hydrophilic surface: 184.059

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.