MMsINC Database Search


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MMsINC code: MMs00547808

Type: Neutral
Formula: C₁₈H₂₄N₂O₄

SMILES:

O1C(CC)(C)C(O)(N(CCc2c3cc(OC)ccc3[nH]c2)C1=O)C

InChI:

InChI=1/C18H24N2O4/c1-5-17(2)18(3,22)20(16(21)24-17)9-8-12-11-19-15-7-6-13(23-4)10-14(12)15/h6-7,10-11,19,22H,5,8-9H2,1-4H3/t17-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6979 kcal/mol

Physical Properties
Molecular Weight: 332.4 g/mol	logS: -3.08925	SlogP: 3.04837	Reactive groups: 0

Topological Properties
Globularity: 0.0619797	Sterimol/B1: 2.45835	Sterimol/B2: 5.02783	Sterimol/B3: 5.24639
Sterimol/B4: 5.86362	Sterimol/L: 15.5995

Surface and Volume Properties
Accessible surface: 577.839	Positive charged surface: 381.893	Negative charged surface: 191.115	Volume: 321
Hydrophobic surface: 387.483	Hydrophilic surface: 190.356

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.