MMsINC Database Search


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MMsINC code: MMs00694968

Type: Neutral
Formula: C₁₄H₁₈O₂

SMILES:

O(C(=O)C)c1ccccc1C1CCCCC1

InChI:

InChI=1/C14H18O2/c1-11(15)16-14-10-6-5-9-13(14)12-7-3-2-4-8-12/h5-6,9-10,12H,2-4,7-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2236 kcal/mol

Physical Properties
Molecular Weight: 218.296 g/mol	logS: -4.37293	SlogP: 3.6596	Reactive groups: 0

Topological Properties
Globularity: 0.178324	Sterimol/B1: 2.06481	Sterimol/B2: 3.53915	Sterimol/B3: 3.72651
Sterimol/B4: 8.86644	Sterimol/L: 11.5712

Surface and Volume Properties
Accessible surface: 441.65	Positive charged surface: 291.554	Negative charged surface: 150.096	Volume: 229.25
Hydrophobic surface: 407.356	Hydrophilic surface: 34.294

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.