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ACROSORGANICS-ZINC01529559

MMsINC code: MMs00008872

Type: Neutral
Formula: C₆H₁₁NO₃

SMILES:

OC(=O)CCCNC(=O)C

InChI:

InChI=1/C6H11NO3/c1-5(8)7-4-2-3-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-6.41697 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 145.158 g/mol	logS: 0.15	SlogP: -0.0127	Reactive groups: 0

Topological Properties
Globularity: 0.0349891	Sterimol/B1: 2.37594	Sterimol/B2: 2.51208	Sterimol/B3: 2.92085
Sterimol/B4: 3.7837	Sterimol/L: 12.9439

Surface and Volume Properties
Accessible surface: 349.669	Positive charged surface: 236.473	Negative charged surface: 113.196	Volume: 140
Hydrophobic surface: 191.814	Hydrophilic surface: 157.855

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs00008873
ACROSORGANICS-ZINC01529559