MMsINC Database Search


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MMsINC code: MMs03090922

Type: Ionized
Formula: C₁₅H₂₁O₂-

SMILES:

O=C([O-])C=1C2C(C=C(CC2)C)C(CC=1)C(C)C

InChI:

InChI=1/C15H22O2/c1-9(2)11-6-7-13(15(16)17)12-5-4-10(3)8-14(11)12/h7-9,11-12,14H,4-6H2,1-3H3,(H,16,17)/p-1/t11-,12+,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.7446 kcal/mol

Physical Properties
Molecular Weight: 233.331 g/mol	logS: -4.28939	SlogP: 2.3111	Reactive groups: 0

Topological Properties
Globularity: 0.185929	Sterimol/B1: 2.21727	Sterimol/B2: 3.41387	Sterimol/B3: 3.75667
Sterimol/B4: 9.6455	Sterimol/L: 10.5691

Surface and Volume Properties
Accessible surface: 455.101	Positive charged surface: 299.32	Negative charged surface: 155.781	Volume: 249.125
Hydrophobic surface: 313.65	Hydrophilic surface: 141.451

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 0
Chiral centers: 3

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:

MMs03090921
PUBCHEM-ZINC04098299