MMsINC Database Search


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MMsINC code: MMs01261680

Type: Neutral
Formula: C₁₈H₁₈N₂O₄

SMILES:

O(CC(=O)c1c(C(OCC)=O)c([nH]c1C)C)c1ccc(cc1)C#N

InChI:

InChI=1/C18H18N2O4/c1-4-23-18(22)17-12(3)20-11(2)16(17)15(21)10-24-14-7-5-13(9-19)6-8-14/h5-8,20H,4,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.211 kcal/mol

Physical Properties
Molecular Weight: 326.352 g/mol	logS: -3.66438	SlogP: 2.94162	Reactive groups: 0

Topological Properties
Globularity: 0.0915479	Sterimol/B1: 2.48271	Sterimol/B2: 3.40061	Sterimol/B3: 4.35694
Sterimol/B4: 10.3756	Sterimol/L: 17.0634

Surface and Volume Properties
Accessible surface: 617.246	Positive charged surface: 349.348	Negative charged surface: 267.898	Volume: 314.5
Hydrophobic surface: 414.054	Hydrophilic surface: 203.192

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.