MMsINC Database Search


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MMsINC code: MMs00010681

Type: Neutral
Formula: C₆H₁₁NO₄

SMILES:

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

InChI:

InChI=1/C6H11NO4/c7-4(6(10)11)2-1-3-5(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)=15.2873 kcal/mol

Physical Properties
Molecular Weight: 161.157 g/mol	logS: 0.44096	SlogP: -0.3468	Reactive groups: 0

Topological Properties
Globularity: 0.0802346	Sterimol/B1: 2.68629	Sterimol/B2: 3.19093	Sterimol/B3: 3.32785
Sterimol/B4: 3.59683	Sterimol/L: 12.1159

Surface and Volume Properties
Accessible surface: 347.233	Positive charged surface: 223.602	Negative charged surface: 123.631	Volume: 144.25
Hydrophobic surface: 104.757	Hydrophilic surface: 242.476

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

MMs00010682
ACROSORGANICS-ZINC01678992