MMsINC Database Search


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MMsINC code: MMs02648782

Type: Neutral
Formula: C₁₉H₁₅NO₅

SMILES:

o1c(ccc1C(Oc1ccc(cc1C)C)=O)-c1cc([N+](=O)[O-])ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.158 kcal/mol

Physical Properties
Molecular Weight: 337.331 g/mol	logS: -7.07031	SlogP: 4.69084	Reactive groups: 0

Topological Properties
Globularity: 0.0583326	Sterimol/B1: 3.45545	Sterimol/B2: 4.75888	Sterimol/B3: 5.03525
Sterimol/B4: 5.93246	Sterimol/L: 17.8129

Surface and Volume Properties
Accessible surface: 601.23	Positive charged surface: 291.784	Negative charged surface: 309.446	Volume: 309.625
Hydrophobic surface: 483.932	Hydrophilic surface: 117.298

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.