MMsINC Database Search


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MMsINC code: MMs02338963

Type: Neutral
Formula: C₇H₁₃NO₄

SMILES:

OC(=O)C(N)(CCCC(O)=O)C

InChI:

InChI=1/C7H13NO4/c1-7(8,6(11)12)4-2-3-5(9)10/h2-4,8H2,1H3,(H,9,10)(H,11,12)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.9962 kcal/mol

Physical Properties
Molecular Weight: 175.184 g/mol	logS: 0.11375	SlogP: 0.0433	Reactive groups: 0

Topological Properties
Globularity: 0.127931	Sterimol/B1: 2.11198	Sterimol/B2: 2.52089	Sterimol/B3: 4.34222
Sterimol/B4: 4.76666	Sterimol/L: 12.6785

Surface and Volume Properties
Accessible surface: 368.074	Positive charged surface: 243.328	Negative charged surface: 124.746	Volume: 162.25
Hydrophobic surface: 123.277	Hydrophilic surface: 244.797

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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

MMs02338964
NCID-ZINC01712174