MMsINC Database Search


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MMsINC code: MMs03851661

Type: Neutral
Formula: C₁₆H₂₄O₂

SMILES:

OC1C2C(CC(=O)C(=C2)C)C2(C(C1)CCCC2)C

InChI:

InChI=1/C16H24O2/c1-10-7-12-13(9-14(10)17)16(2)6-4-3-5-11(16)8-15(12)18/h7,11-13,15,18H,3-6,8-9H2,1-2H3/t11-,12-,13+,15+,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7013 kcal/mol

Physical Properties
Molecular Weight: 248.366 g/mol	logS: -3.64735	SlogP: 3.099	Reactive groups: 1

Topological Properties
Globularity: 0.316004	Sterimol/B1: 3.76143	Sterimol/B2: 3.91358	Sterimol/B3: 4.66219
Sterimol/B4: 5.10841	Sterimol/L: 11.8938

Surface and Volume Properties
Accessible surface: 439.128	Positive charged surface: 322.322	Negative charged surface: 116.806	Volume: 256.875
Hydrophobic surface: 348.242	Hydrophilic surface: 90.886

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.