MMsINC Database Search


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MMsINC code: MMs00672251

Type: Neutral
Formula: C₁₆H₂₂N₂O₇

SMILES:

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

InChI:

InChI=1/C16H22N2O7/c1-9(2)6-11(16(20)25-5)17-15(19)10-7-13(23-3)14(24-4)8-12(10)18(21)22/h7-9,11H,6H2,1-5H3,(H,17,19)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.388 kcal/mol

Physical Properties
Molecular Weight: 354.359 g/mol	logS: -4.38959	SlogP: 1.9295	Reactive groups: 0

Topological Properties
Globularity: 0.0624106	Sterimol/B1: 2.0557	Sterimol/B2: 4.02565	Sterimol/B3: 4.7936
Sterimol/B4: 7.85466	Sterimol/L: 15.5186

Surface and Volume Properties
Accessible surface: 608.243	Positive charged surface: 436.223	Negative charged surface: 172.02	Volume: 322.875
Hydrophobic surface: 436.651	Hydrophilic surface: 171.592

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