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MMsINC code: MMs00009063

Type: Neutral
Formula: C₇H₁₁NO₅

SMILES:

OC(=O)C(NC(=O)C)CCC(O)=O

InChI:

InChI=1/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.0516 kcal/mol

Physical Properties
Molecular Weight: 189.167 g/mol	logS: 0.15416	SlogP: -0.5595	Reactive groups: 0

Topological Properties
Globularity: 0.0935607	Sterimol/B1: 2.17138	Sterimol/B2: 2.57568	Sterimol/B3: 3.35851
Sterimol/B4: 7.19728	Sterimol/L: 11.4207

Surface and Volume Properties
Accessible surface: 383.822	Positive charged surface: 230.942	Negative charged surface: 152.88	Volume: 165.375
Hydrophobic surface: 153.247	Hydrophilic surface: 230.575

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

MMs00009064
ACROSORGANICS-ZINC01532704