MMsINC Database Search


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MMsINC code: MMs01701802

Type: Neutral
Formula: C₁₆H₁₃NO₅

SMILES:

O(C)c1ccc(cc1)C(=O)\C=C\c1cc([N+](=O)[O-])c(O)cc1

InChI:

InChI=1/C16H13NO5/c1-22-13-6-4-12(5-7-13)15(18)8-2-11-3-9-16(19)14(10-11)17(20)21/h2-10,19H,1H3/b8-2+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.957 kcal/mol

Physical Properties
Molecular Weight: 299.282 g/mol	logS: -4.44217	SlogP: 3.2051	Reactive groups: 1

Topological Properties
Globularity: 0.00335525	Sterimol/B1: 2.36269	Sterimol/B2: 2.38724	Sterimol/B3: 2.63154
Sterimol/B4: 6.41793	Sterimol/L: 17.9315

Surface and Volume Properties
Accessible surface: 532.496	Positive charged surface: 273.295	Negative charged surface: 259.202	Volume: 268.5
Hydrophobic surface: 367.975	Hydrophilic surface: 164.521

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.