MMsINC Database Search


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MMsINC code: MMs03379959

Type: Ionized
Formula: C₁₅H₂₁O₂-

SMILES:

O=C([O-])C(=C)C1CC2C(CC1)(CCC=C2C)C

InChI:

InChI=1/C15H22O2/c1-10-5-4-7-15(3)8-6-12(9-13(10)15)11(2)14(16)17/h5,12-13H,2,4,6-9H2,1,3H3,(H,16,17)/p-1/t12-,13+,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.2072 kcal/mol

Physical Properties
Molecular Weight: 233.331 g/mol	logS: -4.47421	SlogP: 2.4552	Reactive groups: 0

Topological Properties
Globularity: 0.194592	Sterimol/B1: 2.12444	Sterimol/B2: 3.32771	Sterimol/B3: 4.23432
Sterimol/B4: 7.40772	Sterimol/L: 12.5517

Surface and Volume Properties
Accessible surface: 448.303	Positive charged surface: 289.602	Negative charged surface: 158.701	Volume: 247.625
Hydrophobic surface: 314.955	Hydrophilic surface: 133.348

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

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Parent related molecule:

MMs03379958
PUBCHEM-ZINC05767050