MMsINC Database Search


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MMsINC code: MMs02387999

Type: Ionized
Formula: C₁₅H₂₁O₂-

SMILES:

O=C([O-])\C=C(/C=C/C=1C(CCCC=1C)(C)C)\C

InChI:

InChI=1/C15H22O2/c1-11(10-14(16)17)7-8-13-12(2)6-5-9-15(13,3)4/h7-8,10H,5-6,9H2,1-4H3,(H,16,17)/p-1/b8-7+,11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.1713 kcal/mol

Physical Properties
Molecular Weight: 233.331 g/mol	logS: -5.26204	SlogP: 2.7654	Reactive groups: 0

Topological Properties
Globularity: 0.157688	Sterimol/B1: 2.14457	Sterimol/B2: 2.75566	Sterimol/B3: 4.52986
Sterimol/B4: 7.1698	Sterimol/L: 13.8771

Surface and Volume Properties
Accessible surface: 481.296	Positive charged surface: 308.013	Negative charged surface: 173.282	Volume: 255.5
Hydrophobic surface: 345.381	Hydrophilic surface: 135.915

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

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:

MMs02387998
NCID-ZINC04430042