MMsINC Database Search


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MMsINC code: MMs03687144

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+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.221 kcal/mol

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

Topological Properties
Globularity: 0.147706	Sterimol/B1: 2.62769	Sterimol/B2: 2.88033	Sterimol/B3: 3.34704
Sterimol/B4: 4.70708	Sterimol/L: 9.51632

Surface and Volume Properties
Accessible surface: 316.504	Positive charged surface: 198.349	Negative charged surface: 118.155	Volume: 126.5
Hydrophobic surface: 134.581	Hydrophilic surface: 181.923

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.