MMsINC Database Search


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MMsINC code: MMs02879397

Type: Neutral
Formula: C₁₂H₁₃NO₇

SMILES:

O(C)c1cc(C(=O)CCC(O)=O)c([N+](=O)[O-])cc1OC

InChI:

InChI=1/C12H13NO7/c1-19-10-5-7(9(14)3-4-12(15)16)8(13(17)18)6-11(10)20-2/h5-6H,3-4H2,1-2H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8459 kcal/mol

Physical Properties
Molecular Weight: 283.236 g/mol	logS: -2.34046	SlogP: 1.6595	Reactive groups: 0

Topological Properties
Globularity: 0.0217732	Sterimol/B1: 2.51265	Sterimol/B2: 2.57211	Sterimol/B3: 2.65758
Sterimol/B4: 8.94983	Sterimol/L: 15.6601

Surface and Volume Properties
Accessible surface: 488.688	Positive charged surface: 315.896	Negative charged surface: 172.792	Volume: 238.5
Hydrophobic surface: 277.023	Hydrophilic surface: 211.665

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs02879398
PUBCHEM-ZINC02168001