MMsINC Database Search


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MMsINC code: MMs03230446

Type: Neutral
Formula: C₁₉H₂₈O

SMILES:

O=C1C2C(CCC3(C2CCC3)C)C2(C(C1)CC=CC2)C

InChI:

InChI=1/C19H28O/c1-18-9-5-7-14(18)17-15(8-11-18)19(2)10-4-3-6-13(19)12-16(17)20/h3-4,13-15,17H,5-12H2,1-2H3/t13-,14-,15-,17-,18-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.894 kcal/mol

Physical Properties
Molecular Weight: 272.432 g/mol	logS: -5.6673	SlogP: 4.7643	Reactive groups: 0

Topological Properties
Globularity: 0.263838	Sterimol/B1: 2.80481	Sterimol/B2: 3.29765	Sterimol/B3: 5.65478
Sterimol/B4: 5.69591	Sterimol/L: 11.7716

Surface and Volume Properties
Accessible surface: 464.284	Positive charged surface: 331.957	Negative charged surface: 132.327	Volume: 287.75
Hydrophobic surface: 382.913	Hydrophilic surface: 81.371

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.