MMsINC Database Search


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MMsINC code: MMs03183596

Type: Neutral
Formula: C₂₂H₂₁NO₅

SMILES:

O=C1C=C(CC(C1C(OCC)=O)c1cc([N+](=O)[O-])ccc1)c1ccc(cc1)C

InChI:

InChI=1/C22H21NO5/c1-3-28-22(25)21-19(16-5-4-6-18(11-16)23(26)27)12-17(13-20(21)24)15-9-7-14(2)8-10-15/h4-11,13,19,21H,3,12H2,1-2H3/t19-,21+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.702 kcal/mol

Physical Properties
Molecular Weight: 379.412 g/mol	logS: -6.00935	SlogP: 4.22252	Reactive groups: 1

Topological Properties
Globularity: 0.120263	Sterimol/B1: 2.13971	Sterimol/B2: 4.32394	Sterimol/B3: 5.0989
Sterimol/B4: 8.64823	Sterimol/L: 16.1645

Surface and Volume Properties
Accessible surface: 621.19	Positive charged surface: 335.17	Negative charged surface: 286.02	Volume: 355
Hydrophobic surface: 473.621	Hydrophilic surface: 147.569

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

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.