MMsINC Database Search


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MMsINC code: MMs03506641

Type: Neutral
Formula: C₇H₁₁NO₂

SMILES:

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

InChI:

InChI=1/C7H11NO2/c1-3-5(2)4-6(8)7(9)10/h1,5-6H,4,8H2,2H3,(H,9,10)/t5-,6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.1632 kcal/mol

Physical Properties
Molecular Weight: 141.17 g/mol	logS: -0.7953	SlogP: 0.057708	Reactive groups: 0

Topological Properties
Globularity: 0.263166	Sterimol/B1: 2.55829	Sterimol/B2: 2.60903	Sterimol/B3: 4.16356
Sterimol/B4: 5.80683	Sterimol/L: 9.84991

Surface and Volume Properties
Accessible surface: 345.816	Positive charged surface: 206.047	Negative charged surface: 139.77	Volume: 146.375
Hydrophobic surface: 173.883	Hydrophilic surface: 171.933

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