MMsINC Database Search


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MMsINC code: MMs01413124

Type: Neutral
Formula: C₁₉H₂₀N₂O₆

SMILES:

O(C(C)C)c1ccc(cc1)C(OCC(=O)Nc1cc([N+](=O)[O-])c(cc1)C)=O

InChI:

InChI=1/C19H20N2O6/c1-12(2)27-16-8-5-14(6-9-16)19(23)26-11-18(22)20-15-7-4-13(3)17(10-15)21(24)25/h4-10,12H,11H2,1-3H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.93 kcal/mol

Physical Properties
Molecular Weight: 372.377 g/mol	logS: -5.41854	SlogP: 3.48592	Reactive groups: 0

Topological Properties
Globularity: 0.0181242	Sterimol/B1: 2.52583	Sterimol/B2: 3.09396	Sterimol/B3: 3.90074
Sterimol/B4: 6.52187	Sterimol/L: 21.8503

Surface and Volume Properties
Accessible surface: 661.958	Positive charged surface: 371.632	Negative charged surface: 290.326	Volume: 341.625
Hydrophobic surface: 457.43	Hydrophilic surface: 204.528

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.