MMsINC Database Search


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MMsINC code: MMs02177070

Type: Neutral
Formula: C₁₉H₃₀O

SMILES:

O=C1CC2(C(C1)C1C(CC2)C2(C(CC1)CCCC2)C)C

InChI:

InChI=1/C19H30O/c1-18-10-8-16-15(17(18)11-14(20)12-18)7-6-13-5-3-4-9-19(13,16)2/h13,15-17H,3-12H2,1-2H3/t13-,15+,16+,17+,18+,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.557 kcal/mol

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

Topological Properties
Globularity: 0.244563	Sterimol/B1: 2.72142	Sterimol/B2: 3.32481	Sterimol/B3: 5.21432
Sterimol/B4: 6.0926	Sterimol/L: 12.5123

Surface and Volume Properties
Accessible surface: 462.091	Positive charged surface: 345.17	Negative charged surface: 116.92	Volume: 293.875
Hydrophobic surface: 397.815	Hydrophilic surface: 64.276

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.