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MMsINC code: MMs00661164

Type: Neutral
Formula: C₁₉H₁₅NO₇

SMILES:

O1C=C(Oc2ccc([N+](=O)[O-])cc2)C(=O)c2cc(CC)c(OC(=O)C)cc12

InChI:

InChI=1/C19H15NO7/c1-3-12-8-15-17(9-16(12)26-11(2)21)25-10-18(19(15)22)27-14-6-4-13(5-7-14)20(23)24/h4-10H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.277 kcal/mol

Physical Properties
Molecular Weight: 369.329 g/mol	logS: -6.11997	SlogP: 3.57797	Reactive groups: 1

Topological Properties
Globularity: 0.0387183	Sterimol/B1: 2.28358	Sterimol/B2: 2.48983	Sterimol/B3: 4.40419
Sterimol/B4: 7.18726	Sterimol/L: 18.4751

Surface and Volume Properties
Accessible surface: 610.32	Positive charged surface: 302.063	Negative charged surface: 308.256	Volume: 321
Hydrophobic surface: 429.165	Hydrophilic surface: 181.155

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.