MMsINC Database Search


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MMsINC code: MMs01482950

Type: Neutral
Formula: C₁₄H₁₁NO₅

SMILES:

Oc1cc(ccc1)C(OCc1ccc([N+](=O)[O-])cc1)=O

InChI:

InChI=1/C14H11NO5/c16-13-3-1-2-11(8-13)14(17)20-9-10-4-6-12(7-5-10)15(18)19/h1-8,16H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3982 kcal/mol

Physical Properties
Molecular Weight: 273.244 g/mol	logS: -3.96279	SlogP: 2.9238	Reactive groups: 0

Topological Properties
Globularity: 0.0588483	Sterimol/B1: 2.55302	Sterimol/B2: 3.58004	Sterimol/B3: 3.69874
Sterimol/B4: 6.09709	Sterimol/L: 16.2986

Surface and Volume Properties
Accessible surface: 500.927	Positive charged surface: 241.503	Negative charged surface: 259.424	Volume: 241.875
Hydrophobic surface: 325.277	Hydrophilic surface: 175.65

Pharmacophoric Properties
Hydrogen bond donors: 1	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.