MMsINC Database Search


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MMsINC code: MMs00777094

Type: Neutral
Formula: C₁₈H₂₀N₂O₄

SMILES:

O(CC(=O)Nc1ccc([N+](=O)[O-])cc1C)c1ccc(cc1)C(C)C

InChI:

InChI=1/C18H20N2O4/c1-12(2)14-4-7-16(8-5-14)24-11-18(21)19-17-9-6-15(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)=107.283 kcal/mol

Physical Properties
Molecular Weight: 328.368 g/mol	logS: -5.88675	SlogP: 4.04412	Reactive groups: 0

Topological Properties
Globularity: 0.0218508	Sterimol/B1: 1.98762	Sterimol/B2: 3.23877	Sterimol/B3: 3.77548
Sterimol/B4: 6.82265	Sterimol/L: 19.8785

Surface and Volume Properties
Accessible surface: 602.624	Positive charged surface: 339.506	Negative charged surface: 263.118	Volume: 314.75
Hydrophobic surface: 438.185	Hydrophilic surface: 164.439

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.