MMsINC Database Search


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MMsINC code: MMs02818676

Type: Neutral
Formula: C₁₈H₁₆N₂O₄

SMILES:

O(C)c1c([N+](=O)[O-])cc(cc1OC)Cc1nccc2c1cccc2

InChI:

InChI=1/C18H16N2O4/c1-23-17-11-12(10-16(20(21)22)18(17)24-2)9-15-14-6-4-3-5-13(14)7-8-19-15/h3-8,10-11H,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.029 kcal/mol

Physical Properties
Molecular Weight: 324.336 g/mol	logS: -4.85146	SlogP: 3.75097	Reactive groups: 0

Topological Properties
Globularity: 0.0866723	Sterimol/B1: 2.23608	Sterimol/B2: 2.9117	Sterimol/B3: 4.06851
Sterimol/B4: 8.55373	Sterimol/L: 14.1891

Surface and Volume Properties
Accessible surface: 542.354	Positive charged surface: 359.041	Negative charged surface: 175.295	Volume: 300.875
Hydrophobic surface: 455.642	Hydrophilic surface: 86.712

Pharmacophoric Properties
Hydrogen bond donors: 0	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.