MMsINC Database Search


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MMsINC code: MMs03503648

Type: Ionized
Formula: C₁₅H₂₁O₂-

SMILES:

O=C([O-])C(=C)C1C2C(CCC(=C2)C)C(CC1)C

InChI:

InChI=1/C15H22O2/c1-9-4-6-12-10(2)5-7-13(14(12)8-9)11(3)15(16)17/h8,10,12-14H,3-7H2,1-2H3,(H,16,17)/p-1/t10-,12-,13+,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.5432 kcal/mol

Physical Properties
Molecular Weight: 233.331 g/mol	logS: -4.47421	SlogP: 2.3111	Reactive groups: 0

Topological Properties
Globularity: 0.221192	Sterimol/B1: 3.40943	Sterimol/B2: 4.05593	Sterimol/B3: 4.51234
Sterimol/B4: 5.57262	Sterimol/L: 11.0869

Surface and Volume Properties
Accessible surface: 452.876	Positive charged surface: 299.883	Negative charged surface: 152.994	Volume: 251
Hydrophobic surface: 323.995	Hydrophilic surface: 128.881

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 0
Chiral centers: 4

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:

MMs03503647
PUBCHEM-ZINC06031116