MMsINC Database Search


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MMsINC code: MMs01591215

Type: Neutral
Formula: C₂₀H₁₅NO₄

SMILES:

O(C)c1cc2c(cc(cc2)\C=C\C(=O)c2cc([N+](=O)[O-])ccc2)cc1

InChI:

InChI=1/C20H15NO4/c1-25-19-9-8-15-11-14(5-7-16(15)13-19)6-10-20(22)17-3-2-4-18(12-17)21(23)24/h2-13H,1H3/b10-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.228 kcal/mol

Physical Properties
Molecular Weight: 333.343 g/mol	logS: -6.682	SlogP: 4.6527	Reactive groups: 1

Topological Properties
Globularity: 0.00148572	Sterimol/B1: 2.37481	Sterimol/B2: 2.37529	Sterimol/B3: 4.12615
Sterimol/B4: 4.37135	Sterimol/L: 21.1193

Surface and Volume Properties
Accessible surface: 585.71	Positive charged surface: 277.708	Negative charged surface: 296.931	Volume: 312
Hydrophobic surface: 460.081	Hydrophilic surface: 125.629

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.