MMsINC Database Search


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MMsINC code: MMs00290899

Type: Neutral
Formula: C₁₈H₁₈N₂O₄

SMILES:

O=C1N(CCCCCC(=O)NO)C(=O)c2c3c1cccc3ccc2

InChI:

InChI=1/C18H18N2O4/c21-15(19-24)10-2-1-3-11-20-17(22)13-8-4-6-12-7-5-9-14(16(12)13)18(20)23/h4-9,24H,1-3,10-11H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5081 kcal/mol

Physical Properties
Molecular Weight: 326.352 g/mol	logS: -4.38179	SlogP: 2.5016	Reactive groups: 0

Topological Properties
Globularity: 0.0461912	Sterimol/B1: 2.43973	Sterimol/B2: 3.26298	Sterimol/B3: 4.11486
Sterimol/B4: 7.23984	Sterimol/L: 18.7539

Surface and Volume Properties
Accessible surface: 577.35	Positive charged surface: 349.26	Negative charged surface: 217.019	Volume: 301.25
Hydrophobic surface: 387.024	Hydrophilic surface: 190.326

Pharmacophoric Properties
Hydrogen bond donors: 2	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.