MMsINC Database Search


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MMsINC code: MMs01715016

Type: Neutral
Formula: C₁₉H₃₄NO₃+

SMILES:

O(CC(O)C[NH2+]C(CC)CC)c1ccc(OC)cc1C(C)(C)C

InChI:

InChI=1/C19H33NO3/c1-7-14(8-2)20-12-15(21)13-23-18-10-9-16(22-6)11-17(18)19(3,4)5/h9-11,14-15,20-21H,7-8,12-13H2,1-6H3/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6795 kcal/mol

Physical Properties
Molecular Weight: 324.485 g/mol	logS: -3.78974	SlogP: 2.4844	Reactive groups: 0

Topological Properties
Globularity: 0.100871	Sterimol/B1: 2.22552	Sterimol/B2: 4.61379	Sterimol/B3: 6.02447
Sterimol/B4: 7.32679	Sterimol/L: 17.0379

Surface and Volume Properties
Accessible surface: 638.366	Positive charged surface: 488.386	Negative charged surface: 149.98	Volume: 360
Hydrophobic surface: 508.157	Hydrophilic surface: 130.209

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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

MMs01715017
ENAMINE-ZINC06941028