MMsINC Database Search


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MMsINC code: MMs02038008

Type: Ionized
Formula: C₂₁H₃₆NO₃+

SMILES:

O1CC[NH+](CC1)CC(O)COc1ccc(cc1)C(CC(C)(C)C)(C)C

InChI:

InChI=1/C21H35NO3/c1-20(2,3)16-21(4,5)17-6-8-19(9-7-17)25-15-18(23)14-22-10-12-24-13-11-22/h6-9,18,23H,10-16H2,1-5H3/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.173 kcal/mol

Physical Properties
Molecular Weight: 350.523 g/mol	logS: -5.47816	SlogP: 2.0552	Reactive groups: 0

Topological Properties
Globularity: 0.0369684	Sterimol/B1: 2.2364	Sterimol/B2: 3.89843	Sterimol/B3: 5.08406
Sterimol/B4: 5.54108	Sterimol/L: 20.5283

Surface and Volume Properties
Accessible surface: 668.059	Positive charged surface: 521.372	Negative charged surface: 146.687	Volume: 382.875
Hydrophobic surface: 534.15	Hydrophilic surface: 133.909

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

search links for this molecule:

Parent related molecule:

MMs02038007
IFLAB-ZINC04304943