MMsINC Database Search


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MMsINC code: MMs02038005

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-/m1/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: 0.0361935	Sterimol/B1: 2.0468	Sterimol/B2: 3.55954	Sterimol/B3: 5.27033
Sterimol/B4: 5.51095	Sterimol/L: 20.5285

Surface and Volume Properties
Accessible surface: 664.735	Positive charged surface: 520.731	Negative charged surface: 144.005	Volume: 384.5
Hydrophobic surface: 530.483	Hydrophilic surface: 134.252

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:

MMs02038004
IFLAB-ZINC04304940