MMsINC Database Search


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MMsINC code: MMs02240592

Type: Neutral
Formula: C₁₂H₁₆O₂

SMILES:

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

InChI:

InChI=1/C12H16O2/c1-3-10(2)14-12(13)9-11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.5574 kcal/mol

Physical Properties
Molecular Weight: 192.258 g/mol	logS: -2.68427	SlogP: 2.57077	Reactive groups: 1

Topological Properties
Globularity: 0.0713914	Sterimol/B1: 1.97959	Sterimol/B2: 2.74268	Sterimol/B3: 3.62355
Sterimol/B4: 5.70313	Sterimol/L: 13.1747

Surface and Volume Properties
Accessible surface: 436.756	Positive charged surface: 288.335	Negative charged surface: 148.421	Volume: 209.75
Hydrophobic surface: 372.967	Hydrophilic surface: 63.789

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.