MMsINC Database Search


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MMsINC code: MMs03231972

Type: Neutral
Formula: C₁₀H₁₂O₂

SMILES:

O(C(C(=O)C)c1ccccc1)C

InChI:

InChI=1/C10H12O2/c1-8(11)10(12-2)9-6-4-3-5-7-9/h3-7,10H,1-2H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.396 kcal/mol

Physical Properties
Molecular Weight: 164.204 g/mol	logS: -1.83979	SlogP: 2.0586	Reactive groups: 0

Topological Properties
Globularity: 0.215624	Sterimol/B1: 2.05093	Sterimol/B2: 3.03632	Sterimol/B3: 3.86072
Sterimol/B4: 6.50025	Sterimol/L: 10.8427

Surface and Volume Properties
Accessible surface: 371.678	Positive charged surface: 239.977	Negative charged surface: 131.701	Volume: 171.875
Hydrophobic surface: 338.933	Hydrophilic surface: 32.745

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

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Ions/Tautomers related molecules: no related molecules available.