MMsINC Database Search


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MMsINC code: MMs03523722

Type: Neutral
Formula: C₁₀H₁₂O

SMILES:

O1CC1Cc1ccc(cc1)C

InChI:

InChI=1/C10H12O/c1-8-2-4-9(5-3-8)6-10-7-11-10/h2-5,10H,6-7H2,1H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.4852 kcal/mol

Physical Properties
Molecular Weight: 148.205 g/mol	logS: -2.18531	SlogP: 1.93629	Reactive groups: 1

Topological Properties
Globularity: 0.0664448	Sterimol/B1: 2.54181	Sterimol/B2: 3.17354	Sterimol/B3: 3.59707
Sterimol/B4: 3.66682	Sterimol/L: 12.0143

Surface and Volume Properties
Accessible surface: 367.859	Positive charged surface: 214.331	Negative charged surface: 153.528	Volume: 165.25
Hydrophobic surface: 343.884	Hydrophilic surface: 23.975

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.