MMsINC Database Search


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MMsINC code: MMs00023648

Type: Neutral
Formula: C₉H₁₀O₂

SMILES:

Oc1ccc(cc1)CC(=O)C

InChI:

InChI=1/C9H10O2/c1-7(10)6-8-2-4-9(11)5-3-8/h2-5,11H,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.3434 kcal/mol

Physical Properties
Molecular Weight: 150.177 g/mol	logS: -1.39667	SlogP: 1.52367	Reactive groups: 1

Topological Properties
Globularity: 0.0690651	Sterimol/B1: 2.93288	Sterimol/B2: 3.22318	Sterimol/B3: 3.62168
Sterimol/B4: 3.62257	Sterimol/L: 11.6759

Surface and Volume Properties
Accessible surface: 351.62	Positive charged surface: 216.632	Negative charged surface: 134.987	Volume: 153.125
Hydrophobic surface: 267.726	Hydrophilic surface: 83.894

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.