MMsINC Database Search


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MMsINC code: MMs02361234

Type: Neutral
Formula: C₁₉H₂₈O

SMILES:

O=C(C)c1cc2c(cc1C)C(CCC2(CC)C)(CC)C

InChI:

InChI=1/C19H28O/c1-7-18(5)9-10-19(6,8-2)17-12-15(14(4)20)13(3)11-16(17)18/h11-12H,7-10H2,1-6H3/t18-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.679 kcal/mol

Physical Properties
Molecular Weight: 272.432 g/mol	logS: -7.13863	SlogP: 5.32682	Reactive groups: 0

Topological Properties
Globularity: 0.156984	Sterimol/B1: 2.98776	Sterimol/B2: 3.77678	Sterimol/B3: 4.41862
Sterimol/B4: 8.18838	Sterimol/L: 12.7142

Surface and Volume Properties
Accessible surface: 505.361	Positive charged surface: 334	Negative charged surface: 171.361	Volume: 299.25
Hydrophobic surface: 401.987	Hydrophilic surface: 103.374

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.