MMsINC Database Search


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MMsINC code: MMs00667833

Type: Neutral
Formula: C₂₃H₁₇NO₆

SMILES:

O1C=C(c2ccccc2OC)C(=O)c2c1cc(OCc1ccc([N+](=O)[O-])cc1)cc2

InChI:

InChI=1/C23H17NO6/c1-28-21-5-3-2-4-18(21)20-14-30-22-12-17(10-11-19(22)23(20)25)29-13-15-6-8-16(9-7-15)24(26)27/h2-12,14H,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.923 kcal/mol

Physical Properties
Molecular Weight: 403.39 g/mol	logS: -6.91817	SlogP: 5.065	Reactive groups: 1

Topological Properties
Globularity: 0.0315721	Sterimol/B1: 2.35585	Sterimol/B2: 3.13857	Sterimol/B3: 4.20086
Sterimol/B4: 7.19403	Sterimol/L: 21.9501

Surface and Volume Properties
Accessible surface: 670.022	Positive charged surface: 356.084	Negative charged surface: 313.938	Volume: 363.875
Hydrophobic surface: 549.659	Hydrophilic surface: 120.363

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.