MMsINC Database Search


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MMsINC code: MMs00173401

Type: Neutral
Formula: C₁₈H₁₈N₂O₄

SMILES:

o1cccc1CNC(=O)C(n1cc(c2c1cccc2)C(OC)=O)C

InChI:

InChI=1/C18H18N2O4/c1-12(17(21)19-10-13-6-5-9-24-13)20-11-15(18(22)23-2)14-7-3-4-8-16(14)20/h3-9,11-12H,10H2,1-2H3,(H,19,21)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6899 kcal/mol

Physical Properties
Molecular Weight: 326.352 g/mol	logS: -3.96977	SlogP: 3.2602	Reactive groups: 0

Topological Properties
Globularity: 0.06215	Sterimol/B1: 2.21152	Sterimol/B2: 5.74346	Sterimol/B3: 6.07409
Sterimol/B4: 6.51686	Sterimol/L: 16.1891

Surface and Volume Properties
Accessible surface: 600.487	Positive charged surface: 355.114	Negative charged surface: 239.754	Volume: 310.125
Hydrophobic surface: 482.67	Hydrophilic surface: 117.817

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.