MMsINC Database Search


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MMsINC code: MMs02671300

Type: Neutral
Formula: C₁₀H₁₂O₂

SMILES:

Oc1cc(ccc1C(=O)CC)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1825 kcal/mol

Physical Properties
Molecular Weight: 164.204 g/mol	logS: -2.01089	SlogP: 2.29332	Reactive groups: 0

Topological Properties
Globularity: 0.0265931	Sterimol/B1: 2.44489	Sterimol/B2: 2.4906	Sterimol/B3: 3.58747
Sterimol/B4: 4.54728	Sterimol/L: 12.2298

Surface and Volume Properties
Accessible surface: 373.868	Positive charged surface: 240.228	Negative charged surface: 133.64	Volume: 171.625
Hydrophobic surface: 282.674	Hydrophilic surface: 91.194

Pharmacophoric Properties
Hydrogen bond donors: 1	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.