MMsINC Database Search


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MMsINC code: MMs02493744

Type: Ionized
Formula: C₁₄H₁₅O₂-

SMILES:

O=C([O-])CC1=CCCC1(C)c1ccccc1

InChI:

InChI=1/C14H16O2/c1-14(11-6-3-2-4-7-11)9-5-8-12(14)10-13(15)16/h2-4,6-8H,5,9-10H2,1H3,(H,15,16)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7669 kcal/mol

Physical Properties
Molecular Weight: 215.272 g/mol	logS: -3.63619	SlogP: 1.8045	Reactive groups: 0

Topological Properties
Globularity: 0.356948	Sterimol/B1: 2.38437	Sterimol/B2: 4.71354	Sterimol/B3: 4.80461
Sterimol/B4: 5.60017	Sterimol/L: 10.9552

Surface and Volume Properties
Accessible surface: 417.007	Positive charged surface: 240.813	Negative charged surface: 176.193	Volume: 221.25
Hydrophobic surface: 318.071	Hydrophilic surface: 98.936

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:

MMs02493743
NCID-ZINC05742873