MMsINC Database Search


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MMsINC code: MMs01776407

Type: Neutral
Formula: C₁₈H₂₅NO₃

SMILES:

O(CC)c1cc2c(n(CCCC)c(C)c2C(OCC)=O)cc1

InChI:

InChI=1/C18H25NO3/c1-5-8-11-19-13(4)17(18(20)22-7-3)15-12-14(21-6-2)9-10-16(15)19/h9-10,12H,5-8,11H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3332 kcal/mol

Physical Properties
Molecular Weight: 303.402 g/mol	logS: -4.01291	SlogP: 4.59162	Reactive groups: 0

Topological Properties
Globularity: 0.108793	Sterimol/B1: 2.15797	Sterimol/B2: 2.34141	Sterimol/B3: 5.4084
Sterimol/B4: 10.8289	Sterimol/L: 15.3412

Surface and Volume Properties
Accessible surface: 614.137	Positive charged surface: 415.517	Negative charged surface: 192.65	Volume: 318.875
Hydrophobic surface: 500.213	Hydrophilic surface: 113.924

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.