MMsINC Database Search


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MMsINC code: MMs01568311

Type: Neutral
Formula: C₂₂H₁₃NO₆

SMILES:

O=C1c2c(cccc2C(OCc2cc([N+](=O)[O-])ccc2)=O)C(=O)c2c1cccc2

InChI:

InChI=1/C22H13NO6/c24-20-15-7-1-2-8-16(15)21(25)19-17(20)9-4-10-18(19)22(26)29-12-13-5-3-6-14(11-13)23(27)28/h1-11H,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.935 kcal/mol

Physical Properties
Molecular Weight: 387.347 g/mol	logS: -6.82486	SlogP: 3.9936	Reactive groups: 0

Topological Properties
Globularity: 0.0478333	Sterimol/B1: 3.34512	Sterimol/B2: 3.39657	Sterimol/B3: 4.30107
Sterimol/B4: 7.80134	Sterimol/L: 18.6521

Surface and Volume Properties
Accessible surface: 620.181	Positive charged surface: 295.9	Negative charged surface: 324.281	Volume: 336
Hydrophobic surface: 447.975	Hydrophilic surface: 172.206

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.