MMsINC Database Search


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MMsINC code: MMs02422350

Type: Neutral
Formula: C₁₇H₁₅NO₆

SMILES:

O(C)c1cc(ccc1OC)/C(=C/c1ccccc1[N+](=O)[O-])/C(O)=O

InChI:

InChI=1/C17H15NO6/c1-23-15-8-7-11(10-16(15)24-2)13(17(19)20)9-12-5-3-4-6-14(12)18(21)22/h3-10H,1-2H3,(H,19,20)/b13-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.958 kcal/mol

Physical Properties
Molecular Weight: 329.308 g/mol	logS: -4.52858	SlogP: 3.2372	Reactive groups: 0

Topological Properties
Globularity: 0.265947	Sterimol/B1: 2.12681	Sterimol/B2: 2.51108	Sterimol/B3: 5.54343
Sterimol/B4: 8.80842	Sterimol/L: 13.112

Surface and Volume Properties
Accessible surface: 538.469	Positive charged surface: 333.166	Negative charged surface: 205.303	Volume: 292.25
Hydrophobic surface: 361.49	Hydrophilic surface: 176.979

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs02422351
NCID-ZINC04974351