MMsINC Database Search


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MMsINC code: MMs00845322

Type: Neutral
Formula: C₁₈H₂₀N₂O₄

SMILES:

OC(C(O)C(=O)Nc1ccc(cc1)C)C(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C18H20N2O4/c1-11-3-7-13(8-4-11)19-17(23)15(21)16(22)18(24)20-14-9-5-12(2)6-10-14/h3-10,15-16,21-22H,1-2H3,(H,19,23)(H,20,24)/t15-,16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.931 kcal/mol

Physical Properties
Molecular Weight: 328.368 g/mol	logS: -4.12616	SlogP: 1.60244	Reactive groups: 0

Topological Properties
Globularity: 0.015736	Sterimol/B1: 2.69424	Sterimol/B2: 3.48789	Sterimol/B3: 3.66629
Sterimol/B4: 4.35318	Sterimol/L: 20.3493

Surface and Volume Properties
Accessible surface: 598.416	Positive charged surface: 351.778	Negative charged surface: 246.638	Volume: 312.625
Hydrophobic surface: 466.645	Hydrophilic surface: 131.771

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.