MMsINC Database Search


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

MMsINC code: MMs03648070

Type: Neutral
Formula: C₁₀H₁₂O₂

SMILES:

OC(CC(=O)c1ccccc1)C

InChI:

InChI=1/C10H12O2/c1-8(11)7-10(12)9-5-3-2-4-6-9/h2-6,8,11H,7H2,1H3/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.4684 kcal/mol

Physical Properties
Molecular Weight: 164.204 g/mol	logS: -1.69638	SlogP: 1.6402	Reactive groups: 0

Topological Properties
Globularity: 0.0327485	Sterimol/B1: 2.3607	Sterimol/B2: 2.97747	Sterimol/B3: 3.22121
Sterimol/B4: 4.52022	Sterimol/L: 12.6083

Surface and Volume Properties
Accessible surface: 376.632	Positive charged surface: 231.99	Negative charged surface: 144.642	Volume: 169.375
Hydrophobic surface: 281.852	Hydrophilic surface: 94.78

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.