MMsINC Database Search


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MMsINC code: MMs01911761

Type: Neutral
Formula: C₇H₁₃NO₃

SMILES:

O1C(CNC1=O)COC(C)C

InChI:

InChI=1/C7H13NO3/c1-5(2)10-4-6-3-8-7(9)11-6/h5-6H,3-4H2,1-2H3,(H,8,9)/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.8907 kcal/mol

Physical Properties
Molecular Weight: 159.185 g/mol	logS: -0.78583	SlogP: 0.5198	Reactive groups: 0

Topological Properties
Globularity: 0.0713479	Sterimol/B1: 2.34855	Sterimol/B2: 2.97424	Sterimol/B3: 2.99843
Sterimol/B4: 5.27887	Sterimol/L: 11.2401

Surface and Volume Properties
Accessible surface: 367.233	Positive charged surface: 266.158	Negative charged surface: 101.075	Volume: 155.125
Hydrophobic surface: 211.241	Hydrophilic surface: 155.992

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.