MMsINC Database Search


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MMsINC code: MMs02584515

Type: Neutral
Formula: C₂₂H₁₇NO₆

SMILES:

o1c(ccc1\C=C\C(=O)c1cc([N+](=O)[O-])ccc1)-c1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C22H17NO6/c1-2-28-22(25)16-8-6-15(7-9-16)21-13-11-19(29-21)10-12-20(24)17-4-3-5-18(14-17)23(26)27/h3-14H,2H2,1H3/b12-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.4993 kcal/mol

Physical Properties
Molecular Weight: 391.379 g/mol	logS: -7.60943	SlogP: 4.9276	Reactive groups: 1

Topological Properties
Globularity: 0.00214056	Sterimol/B1: 2.37462	Sterimol/B2: 2.37587	Sterimol/B3: 4.11826
Sterimol/B4: 7.08643	Sterimol/L: 22.8779

Surface and Volume Properties
Accessible surface: 687.738	Positive charged surface: 341.447	Negative charged surface: 346.291	Volume: 360.125
Hydrophobic surface: 506.421	Hydrophilic surface: 181.317

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.