MMsINC Database Search


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MMsINC code: MMs02999268

Type: Neutral
Formula: C₁₁H₁₄O₂

SMILES:

O(C(C(=O)C)(C)c1ccccc1)C

InChI:

InChI=1/C11H14O2/c1-9(12)11(2,13-3)10-7-5-4-6-8-10/h4-8H,1-3H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.791 kcal/mol

Physical Properties
Molecular Weight: 178.231 g/mol	logS: -2.167	SlogP: 2.4487	Reactive groups: 0

Topological Properties
Globularity: 0.227765	Sterimol/B1: 2.15483	Sterimol/B2: 2.18464	Sterimol/B3: 4.90861
Sterimol/B4: 5.34344	Sterimol/L: 10.7701

Surface and Volume Properties
Accessible surface: 379.988	Positive charged surface: 240.696	Negative charged surface: 139.292	Volume: 187
Hydrophobic surface: 336.846	Hydrophilic surface: 43.142

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.