MMsINC Database Search


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MMsINC code: MMs02346027

Type: Neutral
Formula: C₆H₉NO₂

SMILES:

OC(=O)C(N)CC#CC

InChI:

InChI=1/C6H9NO2/c1-2-3-4-5(7)6(8)9/h5H,4,7H2,1H3,(H,8,9)/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.1196 kcal/mol

Physical Properties
Molecular Weight: 127.143 g/mol	logS: -0.40871	SlogP: -0.188292	Reactive groups: 0

Topological Properties
Globularity: 0.0755527	Sterimol/B1: 2.71001	Sterimol/B2: 2.90378	Sterimol/B3: 3.29294
Sterimol/B4: 3.85704	Sterimol/L: 11.1849

Surface and Volume Properties
Accessible surface: 328.697	Positive charged surface: 201.26	Negative charged surface: 127.436	Volume: 128.125
Hydrophobic surface: 146.797	Hydrophilic surface: 181.9

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.