MMsINC Database Search


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MMsINC code: MMs00022095

Type: Neutral
Formula: C₇H₁₃NO₄

SMILES:

O(C(=O)C(N)CCC(OC)=O)C

InChI:

InChI=1/C7H13NO4/c1-11-6(9)4-3-5(8)7(10)12-2/h5H,3-4,8H2,1-2H3/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.9104 kcal/mol

Physical Properties
Molecular Weight: 175.184 g/mol	logS: -0.18193	SlogP: -0.5601	Reactive groups: 1

Topological Properties
Globularity: 0.0535944	Sterimol/B1: 2.73377	Sterimol/B2: 3.06183	Sterimol/B3: 3.13367
Sterimol/B4: 4.90626	Sterimol/L: 13.7059

Surface and Volume Properties
Accessible surface: 392.672	Positive charged surface: 315.071	Negative charged surface: 77.6009	Volume: 167.125
Hydrophobic surface: 260.939	Hydrophilic surface: 131.733

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.