MMsINC Database Search


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MMsINC code: MMs02215063

Type: Neutral
Formula: C₁₂H₁₆O₂

SMILES:

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

InChI:

InChI=1/C12H16O2/c1-3-11(12(13)14-4-2)10-8-6-5-7-9-10/h5-9,11H,3-4H2,1-2H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.6711 kcal/mol

Physical Properties
Molecular Weight: 192.258 g/mol	logS: -2.87228	SlogP: 2.7433	Reactive groups: 0

Topological Properties
Globularity: 0.129537	Sterimol/B1: 2.30869	Sterimol/B2: 3.3276	Sterimol/B3: 3.97449
Sterimol/B4: 6.28192	Sterimol/L: 13.2468

Surface and Volume Properties
Accessible surface: 429.614	Positive charged surface: 288.223	Negative charged surface: 141.39	Volume: 208.125
Hydrophobic surface: 357.382	Hydrophilic surface: 72.232

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.