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MMsINC code: MMs02552732

Type: Neutral
Formula: C₁₄H₁₈N₂O₇

SMILES:

O(C(C)(C)C)C(=O)NC(C(O)c1cc([N+](=O)[O-])ccc1)C(O)=O

InChI:

InChI=1/C14H18N2O7/c1-14(2,3)23-13(20)15-10(12(18)19)11(17)8-5-4-6-9(7-8)16(21)22/h4-7,10-11,17H,1-3H3,(H,15,20)(H,18,19)/t10-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6061 kcal/mol

Physical Properties
Molecular Weight: 326.305 g/mol	logS: -3.17299	SlogP: 1.7016	Reactive groups: 0

Topological Properties
Globularity: 0.152398	Sterimol/B1: 2.90515	Sterimol/B2: 3.20681	Sterimol/B3: 4.92219
Sterimol/B4: 8.05046	Sterimol/L: 13.6623

Surface and Volume Properties
Accessible surface: 549.341	Positive charged surface: 288.371	Negative charged surface: 260.97	Volume: 283.625
Hydrophobic surface: 271.229	Hydrophilic surface: 278.112

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02552733
OAKWOOD-ZINC04299165