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NCID-ZINC05029928

MMsINC code: MMs02430371

Type: Ionized
Formula: C₉H₁₃O₂-

SMILES:

O=C([O-])C=1CCCCCCC=1

InChI:

InChI=1/C9H14O2/c10-9(11)8-6-4-2-1-3-5-7-8/h6H,1-5,7H2,(H,10,11)/p-1/b8-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.2018 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 153.201 g/mol	logS: -2.64925	SlogP: 1.0169	Reactive groups: 0

Topological Properties
Globularity: 0.288306	Sterimol/B1: 2.16557	Sterimol/B2: 3.97702	Sterimol/B3: 4.17048
Sterimol/B4: 4.2997	Sterimol/L: 9.65462

Surface and Volume Properties
Accessible surface: 339.725	Positive charged surface: 227.498	Negative charged surface: 112.226	Volume: 159.875
Hydrophobic surface: 241.92	Hydrophilic surface: 97.805

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:

MMs02430370
NCID-ZINC05029928