MMsINC Database Search


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MMsINC code: MMs03810431

Type: Neutral
Formula: C₂₀H₃₀O

SMILES:

OC1CCC2C3C(CCC12C)C1(C(C=C(CC1)C)=CC3)C

InChI:

InChI=1/C20H30O/c1-13-8-10-19(2)14(12-13)4-5-15-16-6-7-18(21)20(16,3)11-9-17(15)19/h4,12,15-18,21H,5-11H2,1-3H3/t15-,16-,17+,18+,19-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=176.722 kcal/mol

Physical Properties
Molecular Weight: 286.459 g/mol	logS: -5.08062	SlogP: 4.8663	Reactive groups: 0

Topological Properties
Globularity: 0.348427	Sterimol/B1: 2.80725	Sterimol/B2: 4.33812	Sterimol/B3: 4.61053
Sterimol/B4: 6.16885	Sterimol/L: 12.3142

Surface and Volume Properties
Accessible surface: 491.961	Positive charged surface: 361.327	Negative charged surface: 130.633	Volume: 305.875
Hydrophobic surface: 409.466	Hydrophilic surface: 82.495

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 6

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.