MMsINC Database Search


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MMsINC code: MMs02480276

Type: Ionized
Formula: C₁₀H₁₅O₂-

SMILES:

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

InChI:

InChI=1/C10H16O2/c11-10(12)8-9-6-4-2-1-3-5-7-9/h6H,1-5,7-8H2,(H,11,12)/p-1/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.5519 kcal/mol

Physical Properties
Molecular Weight: 167.228 g/mol	logS: -2.84462	SlogP: 1.407	Reactive groups: 0

Topological Properties
Globularity: 0.202078	Sterimol/B1: 2.20071	Sterimol/B2: 4.04749	Sterimol/B3: 4.09798
Sterimol/B4: 4.19102	Sterimol/L: 10.3446

Surface and Volume Properties
Accessible surface: 365.629	Positive charged surface: 249.357	Negative charged surface: 116.272	Volume: 176.375
Hydrophobic surface: 270.13	Hydrophilic surface: 95.499

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

search links for this molecule:

Parent related molecule:

MMs02480275
NCID-ZINC05608232