MMsINC Database Search


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MMsINC code: MMs01875114

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)=83.3698 kcal/mol

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

Topological Properties
Globularity: 0.2462	Sterimol/B1: 2.92385	Sterimol/B2: 4.07576	Sterimol/B3: 4.34577
Sterimol/B4: 5.669	Sterimol/L: 12.7451

Surface and Volume Properties
Accessible surface: 458.676	Positive charged surface: 359.274	Negative charged surface: 99.4016	Volume: 258
Hydrophobic surface: 352.714	Hydrophilic surface: 105.962

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.