MMsINC Database Search


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MMsINC code: MMs01591541

Type: Neutral
Formula: C₂₀H₁₅NO₅

SMILES:

O(C)c1cc2c(cc(cc2)C(=O)\C=C\c2cc([N+](=O)[O-])c(O)cc2)cc1

InChI:

InChI=1/C20H15NO5/c1-26-17-7-6-14-11-16(5-4-15(14)12-17)19(22)8-2-13-3-9-20(23)18(10-13)21(24)25/h2-12,23H,1H3/b8-2+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.572 kcal/mol

Physical Properties
Molecular Weight: 349.342 g/mol	logS: -6.32005	SlogP: 4.3583	Reactive groups: 1

Topological Properties
Globularity: 0.00200082	Sterimol/B1: 2.36183	Sterimol/B2: 2.38693	Sterimol/B3: 3.87644
Sterimol/B4: 4.69722	Sterimol/L: 21.0866

Surface and Volume Properties
Accessible surface: 604.765	Positive charged surface: 301.357	Negative charged surface: 291.479	Volume: 316.875
Hydrophobic surface: 439.414	Hydrophilic surface: 165.351

Pharmacophoric Properties
Hydrogen bond donors: 1	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.