MMsINC Database Search


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MMsINC code: MMs03518856

Type: Neutral
Formula: C₂₂H₁₃NO₆

SMILES:

O1c2cc(OC(=O)\C=C/c3cc([N+](=O)[O-])ccc3)ccc2-c2c(cccc2)C1=O

InChI:

InChI=1/C22H13NO6/c24-21(11-8-14-4-3-5-15(12-14)23(26)27)28-16-9-10-18-17-6-1-2-7-19(17)22(25)29-20(18)13-16/h1-13H/b11-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=168.024 kcal/mol

Physical Properties
Molecular Weight: 387.347 g/mol	logS: -8.10167	SlogP: 4.4132	Reactive groups: 0

Topological Properties
Globularity: 0.0566282	Sterimol/B1: 2.41355	Sterimol/B2: 2.96405	Sterimol/B3: 5.18641
Sterimol/B4: 7.32311	Sterimol/L: 16.2453

Surface and Volume Properties
Accessible surface: 607.092	Positive charged surface: 276.573	Negative charged surface: 320.068	Volume: 335.125
Hydrophobic surface: 455.496	Hydrophilic surface: 151.596

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.