MMsINC Database Search


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MMsINC code: MMs01475173

Type: Neutral
Formula: C₁₅H₂₀N₂O₇

SMILES:

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

InChI:

InChI=1/C15H20N2O7/c1-5-9(2)16-14(18)8-24-15(19)10-6-12(22-3)13(23-4)7-11(10)17(20)21/h6-7,9H,5,8H2,1-4H3,(H,16,18)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.9098 kcal/mol

Physical Properties
Molecular Weight: 340.332 g/mol	logS: -3.68636	SlogP: 1.6835	Reactive groups: 0

Topological Properties
Globularity: 0.0380956	Sterimol/B1: 2.53511	Sterimol/B2: 3.91489	Sterimol/B3: 4.72476
Sterimol/B4: 7.61779	Sterimol/L: 17.8452

Surface and Volume Properties
Accessible surface: 607.013	Positive charged surface: 412.975	Negative charged surface: 194.038	Volume: 306.375
Hydrophobic surface: 411.247	Hydrophilic surface: 195.766

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.