MMsINC Database Search


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MMsINC code: MMs02202635

Type: Neutral
Formula: C₁₃H₁₅NO₆

SMILES:

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

InChI:

InChI=1/C13H15NO6/c1-4-19-12(15)9(3)20-13(16)10-6-5-8(2)11(7-10)14(17)18/h5-7,9H,4H2,1-3H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4167 kcal/mol

Physical Properties
Molecular Weight: 281.264 g/mol	logS: -3.7799	SlogP: 2.01162	Reactive groups: 0

Topological Properties
Globularity: 0.0414537	Sterimol/B1: 2.55429	Sterimol/B2: 3.56597	Sterimol/B3: 4.5103
Sterimol/B4: 4.77004	Sterimol/L: 16.8567

Surface and Volume Properties
Accessible surface: 526.022	Positive charged surface: 292.756	Negative charged surface: 233.266	Volume: 252.5
Hydrophobic surface: 341.767	Hydrophilic surface: 184.255

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.