MMsINC Database Search


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MMsINC code: MMs00459931

Type: Neutral
Formula: C₁₇H₂₄O₂

SMILES:

O1c2c(C3OC(CC3C1(C)C)CC(C)C)cccc2

InChI:

InChI=1/C17H24O2/c1-11(2)9-12-10-14-16(18-12)13-7-5-6-8-15(13)19-17(14,3)4/h5-8,11-12,14,16H,9-10H2,1-4H3/t12-,14+,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8842 kcal/mol

Physical Properties
Molecular Weight: 260.377 g/mol	logS: -4.34108	SlogP: 4.4454	Reactive groups: 0

Topological Properties
Globularity: 0.0983184	Sterimol/B1: 3.47525	Sterimol/B2: 3.53571	Sterimol/B3: 4.14037
Sterimol/B4: 6.94014	Sterimol/L: 13.7049

Surface and Volume Properties
Accessible surface: 498.04	Positive charged surface: 342.175	Negative charged surface: 155.864	Volume: 276.375
Hydrophobic surface: 421.408	Hydrophilic surface: 76.632

Pharmacophoric Properties
Hydrogen bond donors: 0	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.