MMsINC Database Search


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MMsINC code: MMs01613777

Type: Neutral
Formula: C₁₆H₁₃NO₆

SMILES:

o1c(ccc1\C=C(\C(=O)C)/C(OC)=O)-c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C16H13NO6/c1-10(18)14(16(19)22-2)9-13-7-8-15(23-13)11-3-5-12(6-4-11)17(20)21/h3-9H,1-2H3/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2611 kcal/mol

Physical Properties
Molecular Weight: 315.281 g/mol	logS: -5.55771	SlogP: 3.0002	Reactive groups: 1

Topological Properties
Globularity: 0.0132093	Sterimol/B1: 2.41791	Sterimol/B2: 2.92368	Sterimol/B3: 3.80836
Sterimol/B4: 7.30556	Sterimol/L: 17.2692

Surface and Volume Properties
Accessible surface: 539.117	Positive charged surface: 275.175	Negative charged surface: 263.942	Volume: 280
Hydrophobic surface: 393.373	Hydrophilic surface: 145.744

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.