MMsINC Database Search


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MMsINC code: MMs02214595

Type: Neutral
Formula: C₁₈H₁₇NO₃

SMILES:

O(C)c1ccc(cc1)C(=O)c1n(c2c(c1)cccc2)COC

InChI:

InChI=1/C18H17NO3/c1-21-12-19-16-6-4-3-5-14(16)11-17(19)18(20)13-7-9-15(22-2)10-8-13/h3-11H,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3188 kcal/mol

Physical Properties
Molecular Weight: 295.338 g/mol	logS: -3.69304	SlogP: 3.7512	Reactive groups: 0

Topological Properties
Globularity: 0.0243824	Sterimol/B1: 2.06397	Sterimol/B2: 2.45394	Sterimol/B3: 3.2536
Sterimol/B4: 9.51764	Sterimol/L: 16.3537

Surface and Volume Properties
Accessible surface: 537.715	Positive charged surface: 356.068	Negative charged surface: 176.67	Volume: 288
Hydrophobic surface: 482.869	Hydrophilic surface: 54.846

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.