MMsINC Database Search


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MMsINC code: MMs01079684

Type: Neutral
Formula: C₁₈H₉NO₅

SMILES:

O(c1c2c3c(cc1)C(=O)C(=O)c3ccc2)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C18H9NO5/c20-17-13-3-1-2-12-15(9-8-14(16(12)13)18(17)21)24-11-6-4-10(5-7-11)19(22)23/h1-9H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.561 kcal/mol

Physical Properties
Molecular Weight: 319.272 g/mol	logS: -6.59436	SlogP: 3.9193	Reactive groups: 0

Topological Properties
Globularity: 0.0590011	Sterimol/B1: 2.50509	Sterimol/B2: 3.62385	Sterimol/B3: 3.62913
Sterimol/B4: 7.67451	Sterimol/L: 15.9754

Surface and Volume Properties
Accessible surface: 513.132	Positive charged surface: 215.655	Negative charged surface: 286.665	Volume: 270.25
Hydrophobic surface: 331.588	Hydrophilic surface: 181.544

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.