MMsINC Database Search


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MMsINC code: MMs03398945

Type: Neutral
Formula: C₁₄H₂₄O

SMILES:

O=C(CCCC)C=1C(CCCC=1C)(C)C

InChI:

InChI=1/C14H24O/c1-5-6-9-12(15)13-11(2)8-7-10-14(13,3)4/h5-10H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8245 kcal/mol

Physical Properties
Molecular Weight: 208.345 g/mol	logS: -4.29428	SlogP: 4.2723	Reactive groups: 1

Topological Properties
Globularity: 0.11977	Sterimol/B1: 3.36217	Sterimol/B2: 3.86606	Sterimol/B3: 4.42144
Sterimol/B4: 4.95853	Sterimol/L: 13.7229

Surface and Volume Properties
Accessible surface: 456.039	Positive charged surface: 328.328	Negative charged surface: 127.711	Volume: 238.75
Hydrophobic surface: 378.78	Hydrophilic surface: 77.259

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.