MMsINC Database Search


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MMsINC code: MMs02182845

Type: Neutral
Formula: C₁₉H₁₇NO₅

SMILES:

O1C(=O)/C(/C=C1CC(C)C)=C/c1oc(cc1)-c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C19H17NO5/c1-12(2)8-17-11-14(19(21)25-17)10-16-6-7-18(24-16)13-4-3-5-15(9-13)20(22)23/h3-7,9-12H,8H2,1-2H3/b14-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.498 kcal/mol

Physical Properties
Molecular Weight: 339.347 g/mol	logS: -7.49899	SlogP: 4.725	Reactive groups: 0

Topological Properties
Globularity: 0.0253458	Sterimol/B1: 3.27716	Sterimol/B2: 3.51327	Sterimol/B3: 4.67313
Sterimol/B4: 7.35902	Sterimol/L: 17.3765

Surface and Volume Properties
Accessible surface: 590.49	Positive charged surface: 314.889	Negative charged surface: 275.602	Volume: 317.875
Hydrophobic surface: 427.897	Hydrophilic surface: 162.593

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.