MMsINC Database Search


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MMsINC code: MMs00482401

Type: Neutral
Formula: C₇H₁₃NO₄

SMILES:

OC(=O)C(N)CCCCC(O)=O

InChI:

InChI=1/C7H13NO4/c8-5(7(11)12)3-1-2-4-6(9)10/h5H,1-4,8H2,(H,9,10)(H,11,12)/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.2654 kcal/mol

Physical Properties
Molecular Weight: 175.184 g/mol	logS: 0.23919	SlogP: 0.0433	Reactive groups: 0

Topological Properties
Globularity: 0.0645412	Sterimol/B1: 2.57479	Sterimol/B2: 3.10726	Sterimol/B3: 3.37429
Sterimol/B4: 3.62823	Sterimol/L: 13.217

Surface and Volume Properties
Accessible surface: 378.275	Positive charged surface: 251.35	Negative charged surface: 126.924	Volume: 162.5
Hydrophobic surface: 134.672	Hydrophilic surface: 243.603

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

MMs00482402
BACHEM-ZINC01594926