MMsINC Database Search


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

MMsINC code: MMs02631665

Type: Neutral
Formula: C₁₀H₁₀O₂

SMILES:

Oc1cc2CC(C)C(=O)c2cc1

InChI:

InChI=1/C10H10O2/c1-6-4-7-5-8(11)2-3-9(7)10(6)12/h2-3,5-6,11H,4H2,1H3/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.7043 kcal/mol

Physical Properties
Molecular Weight: 162.188 g/mol	logS: -1.5954	SlogP: 1.76707	Reactive groups: 0

Topological Properties
Globularity: 0.0665509	Sterimol/B1: 2.45795	Sterimol/B2: 3.56769	Sterimol/B3: 3.67123
Sterimol/B4: 4.21772	Sterimol/L: 10.9311

Surface and Volume Properties
Accessible surface: 354.085	Positive charged surface: 217.919	Negative charged surface: 136.166	Volume: 161
Hydrophobic surface: 243.049	Hydrophilic surface: 111.036

Pharmacophoric Properties
Hydrogen bond donors: 1	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.