MMsINC Database Search


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MMsINC code: MMs00005574

Type: Neutral
Formula: C₉H₁₀O₂

SMILES:

O(CC)c1ccc(cc1)C=O

InChI:

InChI=1/C9H10O2/c1-2-11-9-5-3-8(7-10)4-6-9/h3-7H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.0817 kcal/mol

Physical Properties
Molecular Weight: 150.177 g/mol	logS: -1.76858	SlogP: 1.8978	Reactive groups: 1

Topological Properties
Globularity: 0.0188417	Sterimol/B1: 2.37473	Sterimol/B2: 2.37618	Sterimol/B3: 3.7517
Sterimol/B4: 3.90599	Sterimol/L: 12.178

Surface and Volume Properties
Accessible surface: 353.196	Positive charged surface: 225.152	Negative charged surface: 128.044	Volume: 153.75
Hydrophobic surface: 260.805	Hydrophilic surface: 92.391

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.