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NCID-ZINC01587728

MMsINC code: MMs02243444

Type: Neutral
Formula: C₈H₁₄O₃

SMILES:

OC(=O)C(=O)CCCCCC

InChI:

InChI=1/C8H14O3/c1-2-3-4-5-6-7(9)8(10)11/h2-6H2,1H3,(H,10,11)

Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.9467 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 158.197 g/mol	logS: -2.18774	SlogP: 1.6105	Reactive groups: 0

Topological Properties
Globularity: 0.0353035	Sterimol/B1: 2.3753	Sterimol/B2: 2.3753	Sterimol/B3: 3.10233
Sterimol/B4: 3.38629	Sterimol/L: 14.4578

Surface and Volume Properties
Accessible surface: 381.738	Positive charged surface: 265.823	Negative charged surface: 115.915	Volume: 160.75
Hydrophobic surface: 221.517	Hydrophilic surface: 160.221

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02243445
NCID-ZINC01587728