MMsINC Database Search


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MMsINC code: MMs01749823

Type: Neutral
Formula: C₁₉H₁₅NO₅

SMILES:

O\1c2c(ccc(OCC(C)=C)c2)C(=O)/C/1=C/c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C19H15NO5/c1-12(2)11-24-15-7-8-16-17(10-15)25-18(19(16)21)9-13-3-5-14(6-4-13)20(22)23/h3-10H,1,11H2,2H3/b18-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.565 kcal/mol

Physical Properties
Molecular Weight: 337.331 g/mol	logS: -5.90228	SlogP: 4.1659	Reactive groups: 1

Topological Properties
Globularity: 0.0134145	Sterimol/B1: 2.54535	Sterimol/B2: 3.07144	Sterimol/B3: 3.40511
Sterimol/B4: 5.42237	Sterimol/L: 20.3485

Surface and Volume Properties
Accessible surface: 589.92	Positive charged surface: 298.433	Negative charged surface: 291.487	Volume: 307.125
Hydrophobic surface: 434.989	Hydrophilic surface: 154.931

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.