MMsINC Database Search


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MMsINC code: MMs03380050

Type: Ionized
Formula: C₁₅H₂₁O₂-

SMILES:

O=C([O-])C1(CCC(=CC1)C)C1(CCCC1=C)C

InChI:

InChI=1/C15H22O2/c1-11-6-9-15(10-7-11,13(16)17)14(3)8-4-5-12(14)2/h6H,2,4-5,7-10H2,1,3H3,(H,16,17)/p-1/t14-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8163 kcal/mol

Physical Properties
Molecular Weight: 233.331 g/mol	logS: -3.20761	SlogP: 2.5993	Reactive groups: 0

Topological Properties
Globularity: 0.182353	Sterimol/B1: 3.59407	Sterimol/B2: 3.97091	Sterimol/B3: 4.14673
Sterimol/B4: 4.51183	Sterimol/L: 12.4457

Surface and Volume Properties
Accessible surface: 438.206	Positive charged surface: 287.762	Negative charged surface: 150.444	Volume: 251.25
Hydrophobic surface: 336.098	Hydrophilic surface: 102.108

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs03380049
PUBCHEM-ZINC05767188