MMsINC Database Search


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MMsINC code: MMs01475411

Type: Neutral
Formula: C₁₆H₂₀N₂O₇

SMILES:

O(C)c1cc(C(OCC(=O)NC2CCCC2)=O)c([N+](=O)[O-])cc1OC

InChI:

InChI=1/C16H20N2O7/c1-23-13-7-11(12(18(21)22)8-14(13)24-2)16(20)25-9-15(19)17-10-5-3-4-6-10/h7-8,10H,3-6,9H2,1-2H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.524 kcal/mol

Physical Properties
Molecular Weight: 352.343 g/mol	logS: -3.78609	SlogP: 1.8276	Reactive groups: 0

Topological Properties
Globularity: 0.0291569	Sterimol/B1: 2.54256	Sterimol/B2: 3.19586	Sterimol/B3: 3.81073
Sterimol/B4: 8.88415	Sterimol/L: 18.9519

Surface and Volume Properties
Accessible surface: 616.325	Positive charged surface: 431.066	Negative charged surface: 185.259	Volume: 313.625
Hydrophobic surface: 456.974	Hydrophilic surface: 159.351

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.