MMsINC Database Search


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MMsINC code: MMs02441122

Type: Neutral
Formula: C₁₈H₂₈O₂

SMILES:

O(C)C=1CC2=C(CC=1)CCC1C(CCCC12C)(CO)C

InChI:

InChI=1/C18H28O2/c1-17(12-19)9-4-10-18(2)15-11-14(20-3)7-5-13(15)6-8-16(17)18/h7,16,19H,4-6,8-12H2,1-3H3/t16-,17-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9074 kcal/mol

Physical Properties
Molecular Weight: 276.42 g/mol	logS: -3.59797	SlogP: 4.2059	Reactive groups: 0

Topological Properties
Globularity: 0.116901	Sterimol/B1: 2.30783	Sterimol/B2: 4.59018	Sterimol/B3: 4.66751
Sterimol/B4: 4.72817	Sterimol/L: 15.0688

Surface and Volume Properties
Accessible surface: 499.174	Positive charged surface: 400.085	Negative charged surface: 99.0887	Volume: 293.75
Hydrophobic surface: 399.343	Hydrophilic surface: 99.831

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.