MMsINC Database Search


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MMsINC code: MMs02793763

Type: Neutral
Formula: C₁₇H₁₈N₂O₅

SMILES:

O(CC(=O)Nc1cc(ccc1OC)C)c1ccc([N+](=O)[O-])cc1C

InChI:

InChI=1/C17H18N2O5/c1-11-4-6-16(23-3)14(8-11)18-17(20)10-24-15-7-5-13(19(21)22)9-12(15)2/h4-9H,10H2,1-3H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.116 kcal/mol

Physical Properties
Molecular Weight: 330.34 g/mol	logS: -4.90669	SlogP: 3.23774	Reactive groups: 0

Topological Properties
Globularity: 0.0183761	Sterimol/B1: 2.00074	Sterimol/B2: 2.16289	Sterimol/B3: 3.88401
Sterimol/B4: 8.84019	Sterimol/L: 17.8122

Surface and Volume Properties
Accessible surface: 596.08	Positive charged surface: 359.549	Negative charged surface: 236.531	Volume: 305.125
Hydrophobic surface: 466.643	Hydrophilic surface: 129.437

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.