MMsINC Database Search


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MMsINC code: MMs01591921

Type: Neutral
Formula: C₁₈H₁₅NO₇

SMILES:

O1CCOc2c1cc(cc2)C(=O)\C=C\c1cc([N+](=O)[O-])c(O)c(OC)c1

InChI:

InChI=1/C18H15NO7/c1-24-17-9-11(8-13(18(17)21)19(22)23)2-4-14(20)12-3-5-15-16(10-12)26-7-6-25-15/h2-5,8-10,21H,6-7H2,1H3/b4-2+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.687 kcal/mol

Physical Properties
Molecular Weight: 357.318 g/mol	logS: -4.69177	SlogP: 2.9763	Reactive groups: 1

Topological Properties
Globularity: 0.00705396	Sterimol/B1: 1.969	Sterimol/B2: 2.90522	Sterimol/B3: 2.92295
Sterimol/B4: 8.02446	Sterimol/L: 18.2628

Surface and Volume Properties
Accessible surface: 599.427	Positive charged surface: 360.026	Negative charged surface: 239.401	Volume: 309.75
Hydrophobic surface: 417.44	Hydrophilic surface: 181.987

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.