MMsINC Database Search


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

MMsINC code: MMs00503494

Type: Ionized
Formula: C₁₄H₁₃O₂-

SMILES:

O=C([O-])C1(CC1(C)C)C#Cc1ccccc1

InChI:

InChI=1/C14H14O2/c1-13(2)10-14(13,12(15)16)9-8-11-6-4-3-5-7-11/h3-7H,10H2,1-2H3,(H,15,16)/p-1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1171 kcal/mol

Physical Properties
Molecular Weight: 213.256 g/mol	logS: -3.75683	SlogP: 1.20431	Reactive groups: 0

Topological Properties
Globularity: 0.056337	Sterimol/B1: 2.19487	Sterimol/B2: 3.62324	Sterimol/B3: 3.67883
Sterimol/B4: 6.71186	Sterimol/L: 13.874

Surface and Volume Properties
Accessible surface: 454.505	Positive charged surface: 235.072	Negative charged surface: 219.433	Volume: 223.5
Hydrophobic surface: 364.074	Hydrophilic surface: 90.431

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs00503493
CHEMBLOCK-ZINC00255858