MMsINC Database Search


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MMsINC code: MMs02886738

Type: Neutral
Formula: C₁₀H₁₂O₂

SMILES:

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

InChI:

InChI=1/C10H12O2/c1-3-12-10-6-4-5-9(7-10)8(2)11/h4-7H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.7169 kcal/mol

Physical Properties
Molecular Weight: 164.204 g/mol	logS: -2.07474	SlogP: 2.2879	Reactive groups: 0

Topological Properties
Globularity: 0.020453	Sterimol/B1: 2.37628	Sterimol/B2: 2.51213	Sterimol/B3: 3.34216
Sterimol/B4: 5.1468	Sterimol/L: 13.1764

Surface and Volume Properties
Accessible surface: 380.946	Positive charged surface: 234.817	Negative charged surface: 146.129	Volume: 171.25
Hydrophobic surface: 309.223	Hydrophilic surface: 71.723

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.