MMsINC Database Search


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MMsINC code: MMs02348631

Type: Neutral
Formula: C₆H₁₁NO₄

SMILES:

OC(=O)CC(N)CCC(O)=O

InChI:

InChI=1/C6H11NO4/c7-4(3-6(10)11)1-2-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/t4-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-5.26061 kcal/mol

Physical Properties
Molecular Weight: 161.157 g/mol	logS: 0.76081	SlogP: -0.3468	Reactive groups: 0

Topological Properties
Globularity: 0.0737843	Sterimol/B1: 2.6797	Sterimol/B2: 2.77275	Sterimol/B3: 3.01502
Sterimol/B4: 3.93452	Sterimol/L: 12.8053

Surface and Volume Properties
Accessible surface: 344.313	Positive charged surface: 228.213	Negative charged surface: 116.1	Volume: 144.875
Hydrophobic surface: 110.605	Hydrophilic surface: 233.708

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

MMs02348632
NCID-ZINC01724673