MMsINC Database Search


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MMsINC code: MMs02328314

Type: Neutral
Formula: C₁₄H₁₈O

SMILES:

O=C(CCC1CCCC1)c1ccccc1

InChI:

InChI=1/C14H18O/c15-14(13-8-2-1-3-9-13)11-10-12-6-4-5-7-12/h1-3,8-9,12H,4-7,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.7695 kcal/mol

Physical Properties
Molecular Weight: 202.297 g/mol	logS: -4.37298	SlogP: 3.8397	Reactive groups: 0

Topological Properties
Globularity: 0.040841	Sterimol/B1: 3.05012	Sterimol/B2: 3.0988	Sterimol/B3: 3.31698
Sterimol/B4: 4.61149	Sterimol/L: 14.7299

Surface and Volume Properties
Accessible surface: 451.216	Positive charged surface: 301.673	Negative charged surface: 149.543	Volume: 224.75
Hydrophobic surface: 418.812	Hydrophilic surface: 32.404

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.