MMsINC Database Search


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MMsINC code: MMs02879133

Type: Ionized
Formula: C₉H₂₂NO₂+

SMILES:

OC(C[NH+](CCC)CCC)CO

InChI:

InChI=1/C9H21NO2/c1-3-5-10(6-4-2)7-9(12)8-11/h9,11-12H,3-8H2,1-2H3/p+1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.2153 kcal/mol

Physical Properties
Molecular Weight: 176.28 g/mol	logS: -0.11692	SlogP: -0.9555	Reactive groups: 0

Topological Properties
Globularity: 0.133241	Sterimol/B1: 2.39417	Sterimol/B2: 2.84737	Sterimol/B3: 3.13997
Sterimol/B4: 7.96538	Sterimol/L: 12.1526

Surface and Volume Properties
Accessible surface: 429.432	Positive charged surface: 348.112	Negative charged surface: 81.32	Volume: 202.5
Hydrophobic surface: 290.951	Hydrophilic surface: 138.481

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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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Parent related molecule:

MMs02879132
PUBCHEM-ZINC02166947