MMsINC Database Search


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MMsINC code: MMs00465611

Type: Neutral
Formula: C₁₂H₁₆O₂

SMILES:

O(CC(O)Cc1ccccc1)CC=C

InChI:

InChI=1/C12H16O2/c1-2-8-14-10-12(13)9-11-6-4-3-5-7-11/h2-7,12-13H,1,8-10H2/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8451 kcal/mol

Physical Properties
Molecular Weight: 192.258 g/mol	logS: -1.85624	SlogP: 1.79257	Reactive groups: 0

Topological Properties
Globularity: 0.0644059	Sterimol/B1: 2.55483	Sterimol/B2: 3.26261	Sterimol/B3: 4.02668
Sterimol/B4: 4.2727	Sterimol/L: 15.2952

Surface and Volume Properties
Accessible surface: 449.047	Positive charged surface: 284.314	Negative charged surface: 164.733	Volume: 208.5
Hydrophobic surface: 343.517	Hydrophilic surface: 105.53

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.