MMsINC Database Search


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MMsINC code: MMs00734079

Type: Neutral
Formula: C₁₈H₁₈N₂O₅

SMILES:

O1CCCC1CNC(=O)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1

InChI:

InChI=1/C18H18N2O5/c21-18(19-12-17-2-1-11-24-17)13-3-7-15(8-4-13)25-16-9-5-14(6-10-16)20(22)23/h3-10,17H,1-2,11-12H2,(H,19,21)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.0949 kcal/mol

Physical Properties
Molecular Weight: 342.351 g/mol	logS: -4.79897	SlogP: 3.2959	Reactive groups: 0

Topological Properties
Globularity: 0.0529135	Sterimol/B1: 2.097	Sterimol/B2: 2.84284	Sterimol/B3: 4.9505
Sterimol/B4: 6.32624	Sterimol/L: 19.7917

Surface and Volume Properties
Accessible surface: 604.692	Positive charged surface: 350.21	Negative charged surface: 254.482	Volume: 313.125
Hydrophobic surface: 471.482	Hydrophilic surface: 133.21

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.