MMsINC Database Search


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MMsINC code: MMs00622290

Type: Neutral
Formula: C₁₇H₁₈N₂O₄

SMILES:

O(C)c1ccc(cc1[N+](=O)[O-])C(=O)NC(Cc1ccccc1)C

InChI:

InChI=1/C17H18N2O4/c1-12(10-13-6-4-3-5-7-13)18-17(20)14-8-9-16(23-2)15(11-14)19(21)22/h3-9,11-12H,10H2,1-2H3,(H,18,20)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8701 kcal/mol

Physical Properties
Molecular Weight: 314.341 g/mol	logS: -4.5282	SlogP: 2.96437	Reactive groups: 0

Topological Properties
Globularity: 0.142266	Sterimol/B1: 2.15226	Sterimol/B2: 2.62968	Sterimol/B3: 5.79299
Sterimol/B4: 8.49617	Sterimol/L: 14.3556

Surface and Volume Properties
Accessible surface: 559.32	Positive charged surface: 319.589	Negative charged surface: 239.731	Volume: 297.875
Hydrophobic surface: 429.088	Hydrophilic surface: 130.232

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