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PUBCHEM-ZINC02010892

MMsINC code: MMs02849046

Type: Ionized
Formula: C₉H₁₅O₂-

SMILES:

O=C([O-])CCCCCCC=C

InChI:

InChI=1/C9H16O2/c1-2-3-4-5-6-7-8-9(10)11/h2H,1,3-8H2,(H,10,11)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.07379 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 155.217 g/mol	logS: -2.79468	SlogP: 1.2629	Reactive groups: 0

Topological Properties
Globularity: 0.0499578	Sterimol/B1: 2.31337	Sterimol/B2: 2.61042	Sterimol/B3: 3.35092
Sterimol/B4: 3.3945	Sterimol/L: 15.0303

Surface and Volume Properties
Accessible surface: 403.475	Positive charged surface: 262.915	Negative charged surface: 140.56	Volume: 173.125
Hydrophobic surface: 255.521	Hydrophilic surface: 147.954

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	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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Parent related molecule:

MMs02849045
PUBCHEM-ZINC02010892