MMsINC Database Search


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MMsINC code: MMs02635049

Type: Neutral
Formula: C₁₈H₃₀O₂

SMILES:

Oc1c(cc(cc1C(C)(C)C)C(CCO)C)C(C)(C)C

InChI:

InChI=1/C18H30O2/c1-12(8-9-19)13-10-14(17(2,3)4)16(20)15(11-13)18(5,6)7/h10-12,19-20H,8-9H2,1-7H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.5279 kcal/mol

Physical Properties
Molecular Weight: 278.436 g/mol	logS: -4.98467	SlogP: 4.4731	Reactive groups: 0

Topological Properties
Globularity: 0.173677	Sterimol/B1: 2.32628	Sterimol/B2: 5.34865	Sterimol/B3: 5.43906
Sterimol/B4: 6.44556	Sterimol/L: 13.3753

Surface and Volume Properties
Accessible surface: 542.606	Positive charged surface: 389.033	Negative charged surface: 153.573	Volume: 307.75
Hydrophobic surface: 362.39	Hydrophilic surface: 180.216

Pharmacophoric Properties
Hydrogen bond donors: 2	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.