MMsINC Database Search


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MMsINC code: MMs01820317

Type: Neutral
Formula: C₁₈H₂₀N₂O₄

SMILES:

O(CCOc1ccc(cc1)C(NO)=C)c1ccc(cc1)C(NO)=C

InChI:

InChI=1/C18H20N2O4/c1-13(19-21)15-3-7-17(8-4-15)23-11-12-24-18-9-5-16(6-10-18)14(2)20-22/h3-10,19-22H,1-2,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.37 kcal/mol

Physical Properties
Molecular Weight: 328.368 g/mol	logS: -3.34016	SlogP: 3.0434	Reactive groups: 1

Topological Properties
Globularity: 0.0231638	Sterimol/B1: 2.20956	Sterimol/B2: 2.44915	Sterimol/B3: 3.80514
Sterimol/B4: 5.19212	Sterimol/L: 21.6556

Surface and Volume Properties
Accessible surface: 624.73	Positive charged surface: 365.159	Negative charged surface: 259.571	Volume: 319.75
Hydrophobic surface: 395.055	Hydrophilic surface: 229.675

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.