MMsINC Database Search


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MMsINC code: MMs02366108

Type: Neutral
Formula: C₁₉H₂₈O

SMILES:

O=C(C)c1cc2c(cc1CC)C(C)(C)C(CC2(C)C)C

InChI:

InChI=1/C19H28O/c1-8-14-9-17-16(10-15(14)13(3)20)18(4,5)11-12(2)19(17,6)7/h9-10,12H,8,11H2,1-7H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.721 kcal/mol

Physical Properties
Molecular Weight: 272.432 g/mol	logS: -7.13863	SlogP: 5.04657	Reactive groups: 0

Topological Properties
Globularity: 0.13862	Sterimol/B1: 2.38594	Sterimol/B2: 2.79815	Sterimol/B3: 4.54808
Sterimol/B4: 7.45577	Sterimol/L: 12.728

Surface and Volume Properties
Accessible surface: 513.744	Positive charged surface: 342.667	Negative charged surface: 171.077	Volume: 302.5
Hydrophobic surface: 385.251	Hydrophilic surface: 128.493

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.