MMsINC Database Search


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MMsINC code: MMs03374644

Type: Neutral
Formula: C₁₃H₁₈O₂

SMILES:

O(C(=O)C(Cc1ccccc1)C(C)C)C

InChI:

InChI=1/C13H18O2/c1-10(2)12(13(14)15-3)9-11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.9991 kcal/mol

Physical Properties
Molecular Weight: 206.285 g/mol	logS: -2.94221	SlogP: 2.67427	Reactive groups: 0

Topological Properties
Globularity: 0.130879	Sterimol/B1: 2.54503	Sterimol/B2: 3.91553	Sterimol/B3: 4.47473
Sterimol/B4: 5.12551	Sterimol/L: 12.3898

Surface and Volume Properties
Accessible surface: 432.42	Positive charged surface: 291.589	Negative charged surface: 140.831	Volume: 223.375
Hydrophobic surface: 371.311	Hydrophilic surface: 61.109

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.