MMsINC Database Search


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MMsINC code: MMs00483777

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.1897 kcal/mol

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

Topological Properties
Globularity: 0.0543486	Sterimol/B1: 2.72531	Sterimol/B2: 2.85806	Sterimol/B3: 3.13764
Sterimol/B4: 5.03439	Sterimol/L: 13.7114

Surface and Volume Properties
Accessible surface: 390.363	Positive charged surface: 307.355	Negative charged surface: 83.0082	Volume: 167.25
Hydrophobic surface: 258.106	Hydrophilic surface: 132.257

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.