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ACROSORGANICS-ZINC00388071

MMsINC code: MMs00006825

Type: Neutral
Formula: C₆H₁₂O₂

SMILES:

OC(=O)C(CCC)C

InChI:

InChI=1/C6H12O2/c1-3-4-5(2)6(7)8/h5H,3-4H2,1-2H3,(H,7,8)/t5-/m0/s1

Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=0.998058 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 116.16 g/mol	logS: -1.02772	SlogP: 1.5072	Reactive groups: 0

Topological Properties
Globularity: 0.111589	Sterimol/B1: 2.73713	Sterimol/B2: 3.06133	Sterimol/B3: 3.26845
Sterimol/B4: 3.91059	Sterimol/L: 10.5464

Surface and Volume Properties
Accessible surface: 311.342	Positive charged surface: 214.714	Negative charged surface: 96.6277	Volume: 126.5
Hydrophobic surface: 176.361	Hydrophilic surface: 134.981

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

MMs00006826
ACROSORGANICS-ZINC00388071