MMsINC Database Search


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MMsINC code: MMs02864801

Type: Neutral
Formula: C₁₂H₁₈O₂

SMILES:

O(CC(O)C)c1ccc(cc1)C(C)C

InChI:

InChI=1/C12H18O2/c1-9(2)11-4-6-12(7-5-11)14-8-10(3)13/h4-7,9-10,13H,8H2,1-3H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1214 kcal/mol

Physical Properties
Molecular Weight: 194.274 g/mol	logS: -3.06429	SlogP: 2.5696	Reactive groups: 0

Topological Properties
Globularity: 0.0780146	Sterimol/B1: 2.2722	Sterimol/B2: 3.04034	Sterimol/B3: 4.18638
Sterimol/B4: 4.92481	Sterimol/L: 13.9129

Surface and Volume Properties
Accessible surface: 444.891	Positive charged surface: 304.79	Negative charged surface: 140.102	Volume: 213.375
Hydrophobic surface: 333.467	Hydrophilic surface: 111.424

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.