MMsINC Database Search


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MMsINC code: MMs02215483

Type: Neutral
Formula: C₁₂H₁₆O₂

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.7468 kcal/mol

Physical Properties
Molecular Weight: 192.258 g/mol	logS: -2.23898	SlogP: 2.42827	Reactive groups: 0

Topological Properties
Globularity: 0.0636024	Sterimol/B1: 2.40013	Sterimol/B2: 2.71241	Sterimol/B3: 4.25216
Sterimol/B4: 4.42177	Sterimol/L: 14.6928

Surface and Volume Properties
Accessible surface: 444.964	Positive charged surface: 284.668	Negative charged surface: 160.296	Volume: 208.25
Hydrophobic surface: 373.797	Hydrophilic surface: 71.167

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.