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PUBCHEM-ZINC05133642

MMsINC code: MMs03208555

Type: Ionized
Formula: C₉H₂₀NO₂+

SMILES:

OC(C[NH2+]C1CCCCC1)CO

InChI:

InChI=1/C9H19NO2/c11-7-9(12)6-10-8-4-2-1-3-5-8/h8-12H,1-7H2/p+1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.9443 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 174.264 g/mol	logS: -0.39915	SlogP: -0.7643	Reactive groups: 0

Topological Properties
Globularity: 0.0887615	Sterimol/B1: 2.80245	Sterimol/B2: 3.47918	Sterimol/B3: 3.67502
Sterimol/B4: 4.292	Sterimol/L: 13.3117

Surface and Volume Properties
Accessible surface: 404.618	Positive charged surface: 344.077	Negative charged surface: 60.5403	Volume: 187.125
Hydrophobic surface: 301.154	Hydrophilic surface: 103.464

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:

MMs03208554
PUBCHEM-ZINC05133642