MMsINC Database Search


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MMsINC code: MMs00609680

Type: Neutral
Formula: C₁₈H₂₀N₂O₄

SMILES:

O(CC)c1ccc(cc1[N+](=O)[O-])C(=O)Nc1ccccc1C(C)C

InChI:

InChI=1/C18H20N2O4/c1-4-24-17-10-9-13(11-16(17)20(22)23)18(21)19-15-8-6-5-7-14(15)12(2)3/h5-12H,4H2,1-3H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.358 kcal/mol

Physical Properties
Molecular Weight: 328.368 g/mol	logS: -5.7136	SlogP: 4.3692	Reactive groups: 0

Topological Properties
Globularity: 0.0384789	Sterimol/B1: 2.94953	Sterimol/B2: 3.50073	Sterimol/B3: 4.15147
Sterimol/B4: 7.11848	Sterimol/L: 16.7153

Surface and Volume Properties
Accessible surface: 590.998	Positive charged surface: 336.468	Negative charged surface: 254.53	Volume: 314.625
Hydrophobic surface: 421.163	Hydrophilic surface: 169.835

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