MMsINC Database Search


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MMsINC code: MMs02856170

Type: Neutral
Formula: C₁₉H₃₁NO₃

SMILES:

O(CCN(CC)CC)c1c(cc(cc1CCC)C(O)=O)CCC

InChI:

InChI=1/C19H31NO3/c1-5-9-15-13-17(19(21)22)14-16(10-6-2)18(15)23-12-11-20(7-3)8-4/h13-14H,5-12H2,1-4H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1118 kcal/mol

Physical Properties
Molecular Weight: 321.461 g/mol	logS: -4.33879	SlogP: 4.01034	Reactive groups: 0

Topological Properties
Globularity: 0.119827	Sterimol/B1: 2.32912	Sterimol/B2: 3.29454	Sterimol/B3: 4.81878
Sterimol/B4: 9.89492	Sterimol/L: 15.0565

Surface and Volume Properties
Accessible surface: 592.785	Positive charged surface: 413.305	Negative charged surface: 179.48	Volume: 346.375
Hydrophobic surface: 409.847	Hydrophilic surface: 182.938

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.