MMsINC Database Search


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MMsINC code: MMs02214733

Type: Neutral
Formula: C₁₁H₁₄O₂

SMILES:

O(C(=O)c1cc(C)c(cc1C)C)C

InChI:

InChI=1/C11H14O2/c1-7-5-9(3)10(6-8(7)2)11(12)13-4/h5-6H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9143 kcal/mol

Physical Properties
Molecular Weight: 178.231 g/mol	logS: -3.18837	SlogP: 2.39846	Reactive groups: 0

Topological Properties
Globularity: 0.0314153	Sterimol/B1: 2.5178	Sterimol/B2: 2.5381	Sterimol/B3: 4.52327
Sterimol/B4: 4.87095	Sterimol/L: 11.724

Surface and Volume Properties
Accessible surface: 394.664	Positive charged surface: 274.904	Negative charged surface: 119.759	Volume: 187.375
Hydrophobic surface: 365.12	Hydrophilic surface: 29.544

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.