MMsINC Database Search


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MMsINC code: MMs00383016

Type: Neutral
Formula: C₂₀H₁₅NO₄

SMILES:

o1c(ccc1\C=C\C(=O)c1ccc(cc1)C)-c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C20H15NO4/c1-14-5-7-15(8-6-14)19(22)11-9-18-10-12-20(25-18)16-3-2-4-17(13-16)21(23)24/h2-13H,1H3/b11-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8686 kcal/mol

Physical Properties
Molecular Weight: 333.343 g/mol	logS: -7.37441	SlogP: 5.05932	Reactive groups: 1

Topological Properties
Globularity: 0.00201364	Sterimol/B1: 2.10414	Sterimol/B2: 2.51224	Sterimol/B3: 4.12106
Sterimol/B4: 8.13606	Sterimol/L: 17.5694

Surface and Volume Properties
Accessible surface: 603.669	Positive charged surface: 270.911	Negative charged surface: 332.758	Volume: 313.375
Hydrophobic surface: 484.212	Hydrophilic surface: 119.457

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.