MMsINC Database Search


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MMsINC code: MMs01069153

Type: Neutral
Formula: C₁₇H₁₈N₂O₄

SMILES:

o1nc(c2CC(CCc12)C)C(=O)Nc1ccccc1C(OC)=O

InChI:

InChI=1/C17H18N2O4/c1-10-7-8-14-12(9-10)15(19-23-14)16(20)18-13-6-4-3-5-11(13)17(21)22-2/h3-6,10H,7-9H2,1-2H3,(H,18,20)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6711 kcal/mol

Physical Properties
Molecular Weight: 314.341 g/mol	logS: -4.1399	SlogP: 2.83824	Reactive groups: 0

Topological Properties
Globularity: 0.035876	Sterimol/B1: 2.23506	Sterimol/B2: 3.81324	Sterimol/B3: 4.20014
Sterimol/B4: 6.36252	Sterimol/L: 15.6679

Surface and Volume Properties
Accessible surface: 557.585	Positive charged surface: 384.747	Negative charged surface: 172.838	Volume: 293.25
Hydrophobic surface: 449.529	Hydrophilic surface: 108.056

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.