MMsINC Database Search


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MMsINC code: MMs02492451

Type: Neutral
Formula: C₁₇H₂₄O₂

SMILES:

OC1(C2C(CC=C(C2)C)C(=O)C2C1CC=C(C2)C)C

InChI:

InChI=1/C17H24O2/c1-10-5-7-14-13(8-10)16(18)12-6-4-11(2)9-15(12)17(14,3)19/h4-5,12-15,19H,6-9H2,1-3H3/t12-,13-,14-,15+,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6849 kcal/mol

Physical Properties
Molecular Weight: 260.377 g/mol	logS: -1.35882	SlogP: 3.2651	Reactive groups: 0

Topological Properties
Globularity: 0.111169	Sterimol/B1: 2.9754	Sterimol/B2: 3.78789	Sterimol/B3: 4.1679
Sterimol/B4: 4.66881	Sterimol/L: 14.2534

Surface and Volume Properties
Accessible surface: 464.177	Positive charged surface: 315.936	Negative charged surface: 148.242	Volume: 269.5
Hydrophobic surface: 358.867	Hydrophilic surface: 105.31

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.