MMsINC Database Search


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MMsINC code: MMs02878318

Type: Ionized
Formula: C₁₀H₂₄NO₃+

SMILES:

OC(CC)C[NH+](CC(O)CC)CCO

InChI:

InChI=1/C10H23NO3/c1-3-9(13)7-11(5-6-12)8-10(14)4-2/h9-10,12-14H,3-8H2,1-2H3/p+1/t9-,10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8762 kcal/mol

Physical Properties
Molecular Weight: 206.306 g/mol	logS: 0.08562	SlogP: -1.5946	Reactive groups: 0

Topological Properties
Globularity: 0.162735	Sterimol/B1: 2.83735	Sterimol/B2: 3.23802	Sterimol/B3: 4.07333
Sterimol/B4: 7.03033	Sterimol/L: 13.1069

Surface and Volume Properties
Accessible surface: 460.214	Positive charged surface: 390.111	Negative charged surface: 70.103	Volume: 227.625
Hydrophobic surface: 320.762	Hydrophilic surface: 139.452

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs02878317
PUBCHEM-ZINC02164122