MMsINC Database Search


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MMsINC code: MMs03230411

Type: Neutral
Formula: C₁₉H₂₈O₂

SMILES:

O=C1CC2C(C3C1(CCC3=O)C)CCC1CCCCC12C

InChI:

InChI=1/C19H28O2/c1-18-9-4-3-5-12(18)6-7-13-14(18)11-16(21)19(2)10-8-15(20)17(13)19/h12-14,17H,3-11H2,1-2H3/t12-,13-,14+,17+,18+,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.889 kcal/mol

Physical Properties
Molecular Weight: 288.431 g/mol	logS: -5.0677	SlogP: 4.1673	Reactive groups: 0

Topological Properties
Globularity: 0.15809	Sterimol/B1: 1.969	Sterimol/B2: 4.58704	Sterimol/B3: 4.82038
Sterimol/B4: 5.60881	Sterimol/L: 13.4654

Surface and Volume Properties
Accessible surface: 477.291	Positive charged surface: 333.041	Negative charged surface: 144.25	Volume: 296.625
Hydrophobic surface: 379.238	Hydrophilic surface: 98.053

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.