MMsINC Database Search


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MMsINC code: MMs00345414

Type: Neutral
Formula: C₂₂H₁₇NO₆

SMILES:

o1c(ccc1\C=C(/C(=O)c1ccccc1)\C(OCC)=O)-c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C22H17NO6/c1-2-28-22(25)18(21(24)15-8-4-3-5-9-15)14-16-12-13-20(29-16)17-10-6-7-11-19(17)23(26)27/h3-14H,2H2,1H3/b18-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.122 kcal/mol

Physical Properties
Molecular Weight: 391.379 g/mol	logS: -7.64546	SlogP: 4.6842	Reactive groups: 1

Topological Properties
Globularity: 0.11884	Sterimol/B1: 2.35297	Sterimol/B2: 3.18552	Sterimol/B3: 5.75514
Sterimol/B4: 8.30979	Sterimol/L: 17.0641

Surface and Volume Properties
Accessible surface: 620.604	Positive charged surface: 314.599	Negative charged surface: 306.005	Volume: 359
Hydrophobic surface: 492.114	Hydrophilic surface: 128.49

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.