MMsINC Database Search


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MMsINC code: MMs02254968

Type: Neutral
Formula: C₁₃H₁₆O₂

SMILES:

OC1C2(C(=CC(=O)CC2)CCC1C#C)C

InChI:

InChI=1/C13H16O2/c1-3-9-4-5-10-8-11(14)6-7-13(10,2)12(9)15/h1,8-9,12,15H,4-7H2,2H3/t9-,12+,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1715 kcal/mol

Physical Properties
Molecular Weight: 204.269 g/mol	logS: -1.64665	SlogP: 1.68611	Reactive groups: 1

Topological Properties
Globularity: 0.211107	Sterimol/B1: 1.98032	Sterimol/B2: 3.14473	Sterimol/B3: 5.00049
Sterimol/B4: 5.26419	Sterimol/L: 12.3637

Surface and Volume Properties
Accessible surface: 397.535	Positive charged surface: 233.64	Negative charged surface: 163.895	Volume: 208.5
Hydrophobic surface: 297.366	Hydrophilic surface: 100.169

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.