MMsINC Database Search


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MMsINC code: MMs00007902

Type: Neutral
Formula: C₁₁H₁₄O₂

SMILES:

O(C(=O)Cc1ccccc1C)CC

InChI:

InChI=1/C11H14O2/c1-3-13-11(12)8-10-7-5-4-6-9(10)2/h4-7H,3,8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.6952 kcal/mol

Physical Properties
Molecular Weight: 178.231 g/mol	logS: -2.62921	SlogP: 2.10059	Reactive groups: 1

Topological Properties
Globularity: 0.0803373	Sterimol/B1: 2.72222	Sterimol/B2: 3.40313	Sterimol/B3: 3.99474
Sterimol/B4: 4.39149	Sterimol/L: 13.2685

Surface and Volume Properties
Accessible surface: 411.121	Positive charged surface: 269.03	Negative charged surface: 142.092	Volume: 189.625
Hydrophobic surface: 356.744	Hydrophilic surface: 54.377

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.