MMsINC Database Search


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MMsINC code: MMs03137293

Type: Ionized
Formula: C₁₀H₁₅O₂-

SMILES:

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

InChI:

InChI=1/C10H16O2/c1-2-9(10(11)12)8-6-4-3-5-7-8/h6,9H,2-5,7H2,1H3,(H,11,12)/p-1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.6273 kcal/mol

Physical Properties
Molecular Weight: 167.228 g/mol	logS: -2.53117	SlogP: 1.2629	Reactive groups: 0

Topological Properties
Globularity: 0.18833	Sterimol/B1: 2.45897	Sterimol/B2: 3.46805	Sterimol/B3: 3.89343
Sterimol/B4: 5.34187	Sterimol/L: 11.0952

Surface and Volume Properties
Accessible surface: 376.348	Positive charged surface: 253.453	Negative charged surface: 122.895	Volume: 179.75
Hydrophobic surface: 273.323	Hydrophilic surface: 103.025

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

MMs03137292
PUBCHEM-ZINC04578896