MMsINC Database Search


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MMsINC code: MMs02879150

Type: Neutral
Formula: C₁₀H₁₂O

SMILES:

O=CCC(C)c1ccccc1

InChI:

InChI=1/C10H12O/c1-9(7-8-11)10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.7107 kcal/mol

Physical Properties
Molecular Weight: 148.205 g/mol	logS: -1.8496	SlogP: 2.3791	Reactive groups: 1

Topological Properties
Globularity: 0.167594	Sterimol/B1: 2.35104	Sterimol/B2: 3.49729	Sterimol/B3: 4.05004
Sterimol/B4: 4.87648	Sterimol/L: 11.5192

Surface and Volume Properties
Accessible surface: 352.402	Positive charged surface: 211.667	Negative charged surface: 140.735	Volume: 161.625
Hydrophobic surface: 277.211	Hydrophilic surface: 75.191

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.