MMsINC Database Search


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MMsINC code: MMs02686150

Type: Neutral
Formula: C₁₇H₁₈N₂O₄

SMILES:

O(CC)c1ccc(cc1)C(NC(=O)c1cc([N+](=O)[O-])ccc1)C

InChI:

InChI=1/C17H18N2O4/c1-3-23-16-9-7-13(8-10-16)12(2)18-17(20)14-5-4-6-15(11-14)19(21)22/h4-12H,3H2,1-2H3,(H,18,20)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3195 kcal/mol

Physical Properties
Molecular Weight: 314.341 g/mol	logS: -4.79394	SlogP: 3.58	Reactive groups: 0

Topological Properties
Globularity: 0.040883	Sterimol/B1: 3.00274	Sterimol/B2: 3.0569	Sterimol/B3: 4.03108
Sterimol/B4: 6.79194	Sterimol/L: 18.6147

Surface and Volume Properties
Accessible surface: 578.838	Positive charged surface: 306.402	Negative charged surface: 272.435	Volume: 296.625
Hydrophobic surface: 413.951	Hydrophilic surface: 164.887

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.