MMsINC Database Search


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MMsINC code: MMs02371949

Type: Neutral
Formula: C₁₃H₁₆O₂

SMILES:

O(C(=O)CCc1cc2CCCc2cc1)C

InChI:

InChI=1/C13H16O2/c1-15-13(14)8-6-10-5-7-11-3-2-4-12(11)9-10/h5,7,9H,2-4,6,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.2152 kcal/mol

Physical Properties
Molecular Weight: 204.269 g/mol	logS: -3.07102	SlogP: 2.28081	Reactive groups: 1

Topological Properties
Globularity: 0.0451371	Sterimol/B1: 2.57594	Sterimol/B2: 3.35338	Sterimol/B3: 3.54451
Sterimol/B4: 4.7248	Sterimol/L: 14.9527

Surface and Volume Properties
Accessible surface: 449.821	Positive charged surface: 327.38	Negative charged surface: 122.44	Volume: 216.5
Hydrophobic surface: 404.889	Hydrophilic surface: 44.932

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.