MMsINC Database Search


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MMsINC code: MMs01449642

Type: Neutral
Formula: C₁₄H₁₈N₂O₇

SMILES:

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

InChI:

InChI=1/C14H18N2O7/c1-4-5-15-13(17)8-23-14(18)9-6-11(21-2)12(22-3)7-10(9)16(19)20/h6-7H,4-5,8H2,1-3H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9654 kcal/mol

Physical Properties
Molecular Weight: 326.305 g/mol	logS: -3.35915	SlogP: 1.295	Reactive groups: 0

Topological Properties
Globularity: 0.0342991	Sterimol/B1: 2.56146	Sterimol/B2: 4.40403	Sterimol/B3: 5.52415
Sterimol/B4: 6.01351	Sterimol/L: 19.2301

Surface and Volume Properties
Accessible surface: 592.453	Positive charged surface: 410.629	Negative charged surface: 181.824	Volume: 289
Hydrophobic surface: 399.277	Hydrophilic surface: 193.176

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.