MMsINC Database Search


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MMsINC code: MMs02793680

Type: Neutral
Formula: C₁₈H₂₀N₂O₄

SMILES:

O(CC(=O)Nc1ccccc1C(C)C)c1ccc([N+](=O)[O-])cc1C

InChI:

InChI=1/C18H20N2O4/c1-12(2)15-6-4-5-7-16(15)19-18(21)11-24-17-9-8-14(20(22)23)10-13(17)3/h4-10,12H,11H2,1-3H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.539 kcal/mol

Physical Properties
Molecular Weight: 328.368 g/mol	logS: -5.5733	SlogP: 4.04412	Reactive groups: 0

Topological Properties
Globularity: 0.0345057	Sterimol/B1: 2.95213	Sterimol/B2: 3.15038	Sterimol/B3: 3.93166
Sterimol/B4: 7.03398	Sterimol/L: 17.4851

Surface and Volume Properties
Accessible surface: 600.327	Positive charged surface: 328.838	Negative charged surface: 271.489	Volume: 315.125
Hydrophobic surface: 440.255	Hydrophilic surface: 160.072

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