MMsINC Database Search


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MMsINC code: MMs02027459

Type: Ionized
Formula: C₁₈H₃₀NO₃+

SMILES:

O1C(C[NH+](CC1C)CC(O)COc1ccccc1C(C)C)C

InChI:

InChI=1/C18H29NO3/c1-13(2)17-7-5-6-8-18(17)21-12-16(20)11-19-9-14(3)22-15(4)10-19/h5-8,13-16,20H,9-12H2,1-4H3/p+1/t14-,15+,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9983 kcal/mol

Physical Properties
Molecular Weight: 308.442 g/mol	logS: -3.24303	SlogP: 1.2418	Reactive groups: 0

Topological Properties
Globularity: 0.0643867	Sterimol/B1: 2.81333	Sterimol/B2: 3.86646	Sterimol/B3: 4.68032
Sterimol/B4: 6.2773	Sterimol/L: 16.9518

Surface and Volume Properties
Accessible surface: 620.589	Positive charged surface: 463.447	Negative charged surface: 157.143	Volume: 334.625
Hydrophobic surface: 496.254	Hydrophilic surface: 124.335

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

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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Parent related molecule:

MMs02027458
IFLAB-ZINC04192723