MMsINC Database Search


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MMsINC code: MMs00765488

Type: Neutral
Formula: C₁₈H₂₀N₂O₄

SMILES:

O(CC(O\N=C(/N)\Cc1ccc(OC)cc1)=O)c1ccccc1C

InChI:

InChI=1/C18H20N2O4/c1-13-5-3-4-6-16(13)23-12-18(21)24-20-17(19)11-14-7-9-15(22-2)10-8-14/h3-10H,11-12H2,1-2H3,(H2,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.575 kcal/mol

Physical Properties
Molecular Weight: 328.368 g/mol	logS: -4.27737	SlogP: 2.44049	Reactive groups: 0

Topological Properties
Globularity: 0.0424961	Sterimol/B1: 3.61596	Sterimol/B2: 3.69699	Sterimol/B3: 3.79395
Sterimol/B4: 8.78987	Sterimol/L: 16.5525

Surface and Volume Properties
Accessible surface: 621.487	Positive charged surface: 430.382	Negative charged surface: 191.105	Volume: 319.875
Hydrophobic surface: 506.279	Hydrophilic surface: 115.208

Pharmacophoric Properties
Hydrogen bond donors: 1	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.