MMsINC Database Search


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MMsINC code: MMs02456636

Type: Neutral
Formula: C₈H₁₅NO₄

SMILES:

O1C(C)C(O)C(NC(=O)C)CC1O

InChI:

InChI=1/C8H15NO4/c1-4-8(12)6(9-5(2)10)3-7(11)13-4/h4,6-8,11-12H,3H2,1-2H3,(H,9,10)/t4-,6+,7+,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.1978 kcal/mol

Physical Properties
Molecular Weight: 189.211 g/mol	logS: -0.06658	SlogP: -1.0208	Reactive groups: 0

Topological Properties
Globularity: 0.201443	Sterimol/B1: 1.9731	Sterimol/B2: 2.66666	Sterimol/B3: 5.01039
Sterimol/B4: 5.40214	Sterimol/L: 10.891

Surface and Volume Properties
Accessible surface: 385.144	Positive charged surface: 265.247	Negative charged surface: 119.897	Volume: 175.75
Hydrophobic surface: 210.29	Hydrophilic surface: 174.854

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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: no related molecules available.