MMsINC Database Search


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MMsINC code: MMs03229970

Type: Neutral
Formula: C₁₉H₂₈O

SMILES:

O=C1CCC2C3C(CCC12C)C1(C(CCCC1)=CC3)C

InChI:

InChI=1/C19H28O/c1-18-11-4-3-5-13(18)6-7-14-15-8-9-17(20)19(15,2)12-10-16(14)18/h6,14-16H,3-5,7-12H2,1-2H3/t14-,15+,16-,18+,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.802 kcal/mol

Physical Properties
Molecular Weight: 272.432 g/mol	logS: -5.16903	SlogP: 4.9084	Reactive groups: 0

Topological Properties
Globularity: 0.173637	Sterimol/B1: 2.44631	Sterimol/B2: 2.87454	Sterimol/B3: 5.13088
Sterimol/B4: 5.78553	Sterimol/L: 13.1671

Surface and Volume Properties
Accessible surface: 471.432	Positive charged surface: 337.005	Negative charged surface: 134.427	Volume: 289.375
Hydrophobic surface: 391.188	Hydrophilic surface: 80.244

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.