MMsINC Database Search


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MMsINC code: MMs00009056

Type: Neutral
Formula: C₅H₁₁NO₂

SMILES:

OC(=O)CCCCN

InChI:

InChI=1/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-7.73781 kcal/mol

Physical Properties
Molecular Weight: 117.148 g/mol	logS: 0.4368	SlogP: 0.2	Reactive groups: 0

Topological Properties
Globularity: 0.0567606	Sterimol/B1: 2.43449	Sterimol/B2: 2.54748	Sterimol/B3: 2.80785
Sterimol/B4: 3.14169	Sterimol/L: 11.6112

Surface and Volume Properties
Accessible surface: 312.112	Positive charged surface: 234.82	Negative charged surface: 77.2921	Volume: 120.75
Hydrophobic surface: 145.658	Hydrophilic surface: 166.454

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

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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Ions/Tautomers related molecules: no related molecules available.