MMsINC Database Search


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MMsINC code: MMs01112788

Type: Neutral
Formula: C₁₉H₁₅NO₅

SMILES:

o1c(ccc1C(Oc1cc(C)c(cc1)C)=O)-c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C19H15NO5/c1-12-7-8-14(11-13(12)2)24-19(21)18-10-9-17(25-18)15-5-3-4-6-16(15)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)=118.843 kcal/mol

Physical Properties
Molecular Weight: 337.331 g/mol	logS: -7.38376	SlogP: 4.69084	Reactive groups: 0

Topological Properties
Globularity: 0.0455864	Sterimol/B1: 2.46284	Sterimol/B2: 4.03367	Sterimol/B3: 4.45004
Sterimol/B4: 5.3816	Sterimol/L: 17.6983

Surface and Volume Properties
Accessible surface: 584.142	Positive charged surface: 298.966	Negative charged surface: 285.176	Volume: 308.25
Hydrophobic surface: 479.319	Hydrophilic surface: 104.823

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.