MMsINC Database Search


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MMsINC code: MMs01401467

Type: Neutral
Formula: C₁₄H₁₈N₂O₇

SMILES:

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

InChI:

InChI=1/C14H18N2O7/c1-8(2)15-13(17)7-23-14(18)9-5-11(21-3)12(22-4)6-10(9)16(19)20/h5-6,8H,7H2,1-4H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7581 kcal/mol

Physical Properties
Molecular Weight: 326.305 g/mol	logS: -3.48459	SlogP: 1.2934	Reactive groups: 0

Topological Properties
Globularity: 0.051788	Sterimol/B1: 3.39955	Sterimol/B2: 4.14523	Sterimol/B3: 5.45817
Sterimol/B4: 6.0912	Sterimol/L: 17.8283

Surface and Volume Properties
Accessible surface: 586.042	Positive charged surface: 399.289	Negative charged surface: 186.753	Volume: 288.25
Hydrophobic surface: 384.859	Hydrophilic surface: 201.183

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.