MMsINC Database Search


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MMsINC code: MMs02181915

Type: Neutral
Formula: C₁₂H₁₆O₂

SMILES:

O(C(=O)C(CCc1ccccc1)C)C

InChI:

InChI=1/C12H16O2/c1-10(12(13)14-2)8-9-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.4968 kcal/mol

Physical Properties
Molecular Weight: 192.258 g/mol	logS: -2.42699	SlogP: 2.42827	Reactive groups: 0

Topological Properties
Globularity: 0.086633	Sterimol/B1: 2.03907	Sterimol/B2: 3.04721	Sterimol/B3: 3.74353
Sterimol/B4: 5.48653	Sterimol/L: 14.5881

Surface and Volume Properties
Accessible surface: 434.545	Positive charged surface: 295.556	Negative charged surface: 138.989	Volume: 207.375
Hydrophobic surface: 380.877	Hydrophilic surface: 53.668

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.