MMsINC Database Search


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MMsINC code: MMs03687146

Type: Neutral
Formula: C₆H₉NO₂

SMILES:

OC(=O)C(N)C1CC1=C

InChI:

InChI=1/C6H9NO2/c1-3-2-4(3)5(7)6(8)9/h4-5H,1-2,7H2,(H,8,9)/t4-,5+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6953 kcal/mol

Physical Properties
Molecular Weight: 127.143 g/mol	logS: 0.11575	SlogP: -0.0256	Reactive groups: 0

Topological Properties
Globularity: 0.146914	Sterimol/B1: 2.5664	Sterimol/B2: 2.72739	Sterimol/B3: 3.2691
Sterimol/B4: 4.96892	Sterimol/L: 9.50861

Surface and Volume Properties
Accessible surface: 313.822	Positive charged surface: 191.498	Negative charged surface: 122.323	Volume: 127.875
Hydrophobic surface: 131.15	Hydrophilic surface: 182.672

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.