MMsINC Database Search


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MMsINC code: MMs01604167

Type: Neutral
Formula: C₁₅H₁₈N₂O₇

SMILES:

O1CCOc2cc([N+](=O)[O-])c(cc12)C(OCC(=O)NC(CC)C)=O

InChI:

InChI=1/C15H18N2O7/c1-3-9(2)16-14(18)8-24-15(19)10-6-12-13(23-5-4-22-12)7-11(10)17(20)21/h6-7,9H,3-5,8H2,1-2H3,(H,16,18)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2957 kcal/mol

Physical Properties
Molecular Weight: 338.316 g/mol	logS: -3.8352	SlogP: 1.4375	Reactive groups: 0

Topological Properties
Globularity: 0.0536437	Sterimol/B1: 2.08579	Sterimol/B2: 3.50861	Sterimol/B3: 5.4756
Sterimol/B4: 7.31216	Sterimol/L: 17.4332

Surface and Volume Properties
Accessible surface: 584.55	Positive charged surface: 374.167	Negative charged surface: 210.383	Volume: 295.25
Hydrophobic surface: 382.167	Hydrophilic surface: 202.383

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.