MMsINC Database Search


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MMsINC code: MMs01629407

Type: Neutral
Formula: C₁₄H₁₁NO₅

SMILES:

O(C(=O)c1cc(OC)ccc1)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C14H11NO5/c1-19-12-6-2-4-10(8-12)14(16)20-13-7-3-5-11(9-13)15(17)18/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5696 kcal/mol

Physical Properties
Molecular Weight: 273.244 g/mol	logS: -4.33955	SlogP: 2.8226	Reactive groups: 0

Topological Properties
Globularity: 0.0625518	Sterimol/B1: 2.4117	Sterimol/B2: 3.54988	Sterimol/B3: 4.48858
Sterimol/B4: 4.8257	Sterimol/L: 16.3391

Surface and Volume Properties
Accessible surface: 497.041	Positive charged surface: 258.103	Negative charged surface: 238.938	Volume: 243
Hydrophobic surface: 373.935	Hydrophilic surface: 123.106

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.