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ACROSORGANICS-ZINC00388188

MMsINC code: MMs00006891

Type: Neutral
Formula: C₅H₁₀O₂

SMILES:

OC(=O)CC(C)C

InChI:

InChI=1/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)

Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.97654 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 102.133 g/mol	logS: -0.82595	SlogP: 1.1171	Reactive groups: 0

Topological Properties
Globularity: 0.151239	Sterimol/B1: 2.0247	Sterimol/B2: 2.56827	Sterimol/B3: 3.17345
Sterimol/B4: 4.66824	Sterimol/L: 9.37289

Surface and Volume Properties
Accessible surface: 278.732	Positive charged surface: 188.784	Negative charged surface: 89.9476	Volume: 108.25
Hydrophobic surface: 147.317	Hydrophilic surface: 131.415

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs00006892
ACROSORGANICS-ZINC00388188