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SIAL-ZINC02567642

MMsINC code: MMs03914565

Type: Ionized
Formula: C₄H₁₂NO₂+

SMILES:

OC(C([NH3+])CO)C

InChI:

InChI=1/C4H11NO2/c1-3(7)4(5)2-6/h3-4,6-7H,2,5H2,1H3/p+1/t3-,4+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.4227 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 106.145 g/mol	logS: 0.82036	SlogP: -2.03	Reactive groups: 0

Topological Properties
Globularity: 0.142473	Sterimol/B1: 2.77509	Sterimol/B2: 2.97229	Sterimol/B3: 3.11012
Sterimol/B4: 3.95972	Sterimol/L: 9.38283

Surface and Volume Properties
Accessible surface: 285.966	Positive charged surface: 238.021	Negative charged surface: 47.9449	Volume: 110.5
Hydrophobic surface: 125.494	Hydrophilic surface: 160.472

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs03914564
SIAL-ZINC02567642