MMsINC Database Search


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MMsINC code: MMs01882913

Type: Neutral
Formula: C₂₁H₁₇NO₆

SMILES:

o1c(ccc1\C=C\C(=O)c1cc(OC)c(OC)cc1)-c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C21H17NO6/c1-26-20-11-7-14(13-21(20)27-2)18(23)10-8-15-9-12-19(28-15)16-5-3-4-6-17(16)22(24)25/h3-13H,1-2H3/b10-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.339 kcal/mol

Physical Properties
Molecular Weight: 379.368 g/mol	logS: -7.00125	SlogP: 4.7681	Reactive groups: 1

Topological Properties
Globularity: 0.0289486	Sterimol/B1: 2.18873	Sterimol/B2: 3.02485	Sterimol/B3: 4.59439
Sterimol/B4: 9.36522	Sterimol/L: 18.2681

Surface and Volume Properties
Accessible surface: 646.752	Positive charged surface: 382.023	Negative charged surface: 264.728	Volume: 346.125
Hydrophobic surface: 531.198	Hydrophilic surface: 115.554

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.