MMsINC Database Search


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MMsINC code: MMs00015018

Type: Neutral
Formula: C₆H₉NO₃

SMILES:

O=C1NC(CC1)C(OC)=O

InChI:

InChI=1/C6H9NO3/c1-10-6(9)4-2-3-5(8)7-4/h4H,2-3H2,1H3,(H,7,8)/t4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.3602 kcal/mol

Physical Properties
Molecular Weight: 143.142 g/mol	logS: -0.40381	SlogP: -0.562	Reactive groups: 0

Topological Properties
Globularity: 0.0871062	Sterimol/B1: 2.55566	Sterimol/B2: 3.24461	Sterimol/B3: 3.34539
Sterimol/B4: 3.62914	Sterimol/L: 10.6707

Surface and Volume Properties
Accessible surface: 323.886	Positive charged surface: 233.948	Negative charged surface: 89.9379	Volume: 130.875
Hydrophobic surface: 205.691	Hydrophilic surface: 118.195

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.