MMsINC Database Search


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MMsINC code: MMs01333160

Type: Neutral
Formula: C₁₄H₁₁NO₅

SMILES:

Oc1ccc(cc1)C(OCc1cc([N+](=O)[O-])ccc1)=O

InChI:

InChI=1/C14H11NO5/c16-13-6-4-11(5-7-13)14(17)20-9-10-2-1-3-12(8-10)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)=70.4988 kcal/mol

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

Topological Properties
Globularity: 0.0919992	Sterimol/B1: 2.5028	Sterimol/B2: 4.16279	Sterimol/B3: 4.1792
Sterimol/B4: 6.32677	Sterimol/L: 15.4015

Surface and Volume Properties
Accessible surface: 498.984	Positive charged surface: 242.982	Negative charged surface: 256.002	Volume: 240.625
Hydrophobic surface: 322.406	Hydrophilic surface: 176.578

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.