MMsINC Database Search


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MMsINC code: MMs00195662

Type: Neutral
Formula: C₂₂H₁₈N₂O₅

SMILES:

O1c2c(c3c(cc2)cccc3)C(C(C(OCC)=O)=C1N)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C22H18N2O5/c1-2-28-22(25)20-18(14-7-10-15(11-8-14)24(26)27)19-16-6-4-3-5-13(16)9-12-17(19)29-21(20)23/h3-12,18H,2,23H2,1H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.09 kcal/mol

Physical Properties
Molecular Weight: 390.395 g/mol	logS: -7.31357	SlogP: 4.0057	Reactive groups: 0

Topological Properties
Globularity: 0.19935	Sterimol/B1: 3.62168	Sterimol/B2: 5.00384	Sterimol/B3: 5.22487
Sterimol/B4: 7.64612	Sterimol/L: 15.4751

Surface and Volume Properties
Accessible surface: 614.572	Positive charged surface: 326.283	Negative charged surface: 279.537	Volume: 351.125
Hydrophobic surface: 427.054	Hydrophilic surface: 187.518

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