MMsINC Database Search


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MMsINC code: MMs03092395

Type: Neutral
Formula: C₁₄H₁₈O₂

SMILES:

O=C1CCCC2=CC(=O)CCC12CC(C)=C

InChI:

InChI=1/C14H18O2/c1-10(2)9-14-7-6-12(15)8-11(14)4-3-5-13(14)16/h8H,1,3-7,9H2,2H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3176 kcal/mol

Physical Properties
Molecular Weight: 218.296 g/mol	logS: -2.39557	SlogP: 2.9813	Reactive groups: 1

Topological Properties
Globularity: 0.227461	Sterimol/B1: 3.06147	Sterimol/B2: 3.07498	Sterimol/B3: 4.00191
Sterimol/B4: 6.83536	Sterimol/L: 10.255

Surface and Volume Properties
Accessible surface: 403.645	Positive charged surface: 245.534	Negative charged surface: 158.111	Volume: 224.125
Hydrophobic surface: 302.396	Hydrophilic surface: 101.249

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.