MMsINC Database Search


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MMsINC code: MMs00020861

Type: Neutral
Formula: C₁₀H₁₂O₂

SMILES:

O(C(=O)c1cc(cc(c1)C)C)C

InChI:

InChI=1/C10H12O2/c1-7-4-8(2)6-9(5-7)10(11)12-3/h4-6H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.6855 kcal/mol

Physical Properties
Molecular Weight: 164.204 g/mol	logS: -2.71445	SlogP: 2.09004	Reactive groups: 0

Topological Properties
Globularity: 0.0276846	Sterimol/B1: 2.09927	Sterimol/B2: 2.51221	Sterimol/B3: 2.51472
Sterimol/B4: 7.23943	Sterimol/L: 11.5706

Surface and Volume Properties
Accessible surface: 385.624	Positive charged surface: 260.272	Negative charged surface: 125.352	Volume: 171.875
Hydrophobic surface: 346.158	Hydrophilic surface: 39.466

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.