MMsINC Database Search


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

MMsINC code: MMs03090630

Type: Neutral
Formula: C₁₃H₁₄O₂

SMILES:

O1c2c(CC1C(C)=C)cc(cc2)C(=O)C

InChI:

InChI=1/C13H14O2/c1-8(2)13-7-11-6-10(9(3)14)4-5-12(11)15-13/h4-6,13H,1,7H2,2-3H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.337 kcal/mol

Physical Properties
Molecular Weight: 202.253 g/mol	logS: -2.44458	SlogP: 2.76877	Reactive groups: 0

Topological Properties
Globularity: 0.0708047	Sterimol/B1: 1.99725	Sterimol/B2: 3.89246	Sterimol/B3: 4.13182
Sterimol/B4: 4.76451	Sterimol/L: 14.2022

Surface and Volume Properties
Accessible surface: 432.803	Positive charged surface: 249.489	Negative charged surface: 183.314	Volume: 209.375
Hydrophobic surface: 340.26	Hydrophilic surface: 92.543

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	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:

Ions/Tautomers related molecules: no related molecules available.