MMsINC Database Search


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MMsINC code: MMs03418135

Type: Neutral
Formula: C₁₉H₂₄O₂

SMILES:

OC1C2C(=C(CCC#CC)C3(CC3)C1=C)C(=O)C(C2)(C)C

InChI:

InChI=1/C19H24O2/c1-5-6-7-8-14-15-13(11-18(3,4)17(15)21)16(20)12(2)19(14)9-10-19/h13,16,20H,2,7-11H2,1,3-4H3/t13-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7305 kcal/mol

Physical Properties
Molecular Weight: 284.399 g/mol	logS: -3.74167	SlogP: 3.41261	Reactive groups: 1

Topological Properties
Globularity: 0.113738	Sterimol/B1: 3.20712	Sterimol/B2: 3.4755	Sterimol/B3: 4.51587
Sterimol/B4: 7.02849	Sterimol/L: 13.8007

Surface and Volume Properties
Accessible surface: 537.93	Positive charged surface: 319.788	Negative charged surface: 218.142	Volume: 304.375
Hydrophobic surface: 337.455	Hydrophilic surface: 200.475

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.