MMsINC Database Search


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MMsINC code: MMs02793691

Type: Neutral
Formula: C₁₇H₁₈N₂O₅

SMILES:

O(CC(=O)Nc1ccc(OCC)cc1)c1ccc([N+](=O)[O-])cc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.285 kcal/mol

Physical Properties
Molecular Weight: 330.34 g/mol	logS: -4.75998	SlogP: 3.31942	Reactive groups: 0

Topological Properties
Globularity: 0.011765	Sterimol/B1: 2.85482	Sterimol/B2: 3.0186	Sterimol/B3: 4.16252
Sterimol/B4: 4.52852	Sterimol/L: 21.2787

Surface and Volume Properties
Accessible surface: 608.62	Positive charged surface: 348.721	Negative charged surface: 259.899	Volume: 305.875
Hydrophobic surface: 447.103	Hydrophilic surface: 161.517

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.