MMsINC Database Search


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MMsINC code: MMs00011481

Type: Neutral
Formula: C₁₀H₁₂O

SMILES:

O=C(C)c1ccc(cc1C)C

InChI:

InChI=1/C10H12O/c1-7-4-5-10(9(3)11)8(2)6-7/h4-6H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9946 kcal/mol

Physical Properties
Molecular Weight: 148.205 g/mol	logS: -2.64499	SlogP: 2.50604	Reactive groups: 0

Topological Properties
Globularity: 0.0365124	Sterimol/B1: 2.51317	Sterimol/B2: 2.51724	Sterimol/B3: 3.44201
Sterimol/B4: 5.1315	Sterimol/L: 10.9911

Surface and Volume Properties
Accessible surface: 350.372	Positive charged surface: 213.32	Negative charged surface: 137.052	Volume: 164
Hydrophobic surface: 320.92	Hydrophilic surface: 29.452

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.