MMsINC Database Search


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MMsINC code: MMs01525664

Type: Neutral
Formula: C₁₄H₁₁NO₅

SMILES:

Oc1ccc(cc1)C(OCc1ccc([N+](=O)[O-])cc1)=O

InChI:

InChI=1/C14H11NO5/c16-13-7-3-11(4-8-13)14(17)20-9-10-1-5-12(6-2-10)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)=70.1298 kcal/mol

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

Topological Properties
Globularity: 0.0593754	Sterimol/B1: 2.42858	Sterimol/B2: 3.85852	Sterimol/B3: 4.68521
Sterimol/B4: 4.84489	Sterimol/L: 15.9181

Surface and Volume Properties
Accessible surface: 497.648	Positive charged surface: 243.677	Negative charged surface: 253.971	Volume: 241.625
Hydrophobic surface: 322.241	Hydrophilic surface: 175.407

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.