MMsINC Database Search


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MMsINC code: MMs00303037

Type: Neutral
Formula: C₁₅H₂₆O₂

SMILES:

O1CC2(CO)C(C(C(=CC2C)C)C1CCC)C

InChI:

InChI=1/C15H26O2/c1-5-6-13-14-10(2)7-11(3)15(8-16,9-17-13)12(14)4/h7,11-14,16H,5-6,8-9H2,1-4H3/t11-,12+,13+,14-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.238 kcal/mol

Physical Properties
Molecular Weight: 238.371 g/mol	logS: -2.53024	SlogP: 3.0123	Reactive groups: 0

Topological Properties
Globularity: 0.208783	Sterimol/B1: 3.91952	Sterimol/B2: 4.14536	Sterimol/B3: 4.56161
Sterimol/B4: 6.12918	Sterimol/L: 12.7014

Surface and Volume Properties
Accessible surface: 456.535	Positive charged surface: 345.798	Negative charged surface: 110.737	Volume: 255.5
Hydrophobic surface: 341.495	Hydrophilic surface: 115.04

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.