MMsINC Database Search


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MMsINC code: MMs00018130

Type: Neutral
Formula: C₉H₁₀O₂

SMILES:

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

InChI:

InChI=1/C9H10O2/c1-7-4-3-5-9(6-7)11-8(2)10/h3-6H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.8609 kcal/mol

Physical Properties
Molecular Weight: 150.177 g/mol	logS: -2.21232	SlogP: 1.92032	Reactive groups: 0

Topological Properties
Globularity: 0.0444131	Sterimol/B1: 2.25925	Sterimol/B2: 2.50001	Sterimol/B3: 3.10586
Sterimol/B4: 6.05971	Sterimol/L: 11.1222

Surface and Volume Properties
Accessible surface: 355.383	Positive charged surface: 207.958	Negative charged surface: 147.426	Volume: 154.25
Hydrophobic surface: 313.226	Hydrophilic surface: 42.157

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.