MMsINC Database Search


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MMsINC code: MMs02318800

Type: Neutral
Formula: C₁₁H₁₄O₂

SMILES:

O(C(=O)c1ccccc1C(C)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1182 kcal/mol

Physical Properties
Molecular Weight: 178.231 g/mol	logS: -3.27097	SlogP: 2.5966	Reactive groups: 0

Topological Properties
Globularity: 0.152967	Sterimol/B1: 2.3732	Sterimol/B2: 2.56836	Sterimol/B3: 4.875
Sterimol/B4: 7.262	Sterimol/L: 10.6497

Surface and Volume Properties
Accessible surface: 397.187	Positive charged surface: 274.762	Negative charged surface: 122.425	Volume: 189.25
Hydrophobic surface: 330.47	Hydrophilic surface: 66.717

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.