MMsINC Database Search


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MMsINC code: MMs00023474

Type: Neutral
Formula: C₁₀H₁₂O₂

SMILES:

O(C)c1cc(ccc1)CC(=O)C

InChI:

InChI=1/C10H12O2/c1-8(11)6-9-4-3-5-10(7-9)12-2/h3-5,7H,6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9189 kcal/mol

Physical Properties
Molecular Weight: 164.204 g/mol	logS: -1.809	SlogP: 1.82667	Reactive groups: 1

Topological Properties
Globularity: 0.059402	Sterimol/B1: 2.80736	Sterimol/B2: 2.85018	Sterimol/B3: 3.39101
Sterimol/B4: 5.03002	Sterimol/L: 12.3225

Surface and Volume Properties
Accessible surface: 379.894	Positive charged surface: 261.283	Negative charged surface: 118.611	Volume: 172.5
Hydrophobic surface: 338.084	Hydrophilic surface: 41.81

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.