MMsINC Database Search


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MMsINC code: MMs03089645

Type: Neutral
Formula: C₁₉H₃₀O

SMILES:

O=C1CC2CCC3C(CCC4(C3CCC4)C)C2(CC1)C

InChI:

InChI=1/C19H30O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h13,15-17H,3-12H2,1-2H3/t13-,15-,16+,17+,18+,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.4524 kcal/mol

Physical Properties
Molecular Weight: 274.448 g/mol	logS: -7.14507	SlogP: 4.9883	Reactive groups: 0

Topological Properties
Globularity: 0.18095	Sterimol/B1: 2.12321	Sterimol/B2: 4.00008	Sterimol/B3: 4.28133
Sterimol/B4: 5.8369	Sterimol/L: 13.574

Surface and Volume Properties
Accessible surface: 472.89	Positive charged surface: 347.092	Negative charged surface: 125.797	Volume: 293.25
Hydrophobic surface: 402.254	Hydrophilic surface: 70.636

Pharmacophoric Properties
Hydrogen bond donors: 0	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.