MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02202692

Type: Ionized
Formula: C₁₄H₁₇O₂-

SMILES:

O=C([O-])\C=C(\C)/c1ccc(cc1)CCCC

InChI:

InChI=1/C14H18O2/c1-3-4-5-12-6-8-13(9-7-12)11(2)10-14(15)16/h6-10H,3-5H2,1-2H3,(H,15,16)/p-1/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.9246 kcal/mol

Physical Properties
Molecular Weight: 217.288 g/mol	logS: -4.47053	SlogP: 2.18237	Reactive groups: 0

Topological Properties
Globularity: 0.0579084	Sterimol/B1: 2.47829	Sterimol/B2: 3.24046	Sterimol/B3: 4.17879
Sterimol/B4: 4.32058	Sterimol/L: 16.1824

Surface and Volume Properties
Accessible surface: 480.925	Positive charged surface: 292.119	Negative charged surface: 188.806	Volume: 234.625
Hydrophobic surface: 360.912	Hydrophilic surface: 120.013

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:

MMs02202691
NANOSIN-ZINC03108539