MMsINC Database Search


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MMsINC code: MMs01744163

Type: Neutral
Formula: C₁₈H₂₄O₂

SMILES:

OC1CCC2C3C(=C4C(=CC(=O)CC4)CC3)CCC12C

InChI:

InChI=1/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,15-17,20H,2-9H2,1H3/t15-,16+,17-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5214 kcal/mol

Physical Properties
Molecular Weight: 272.388 g/mol	logS: -3.05459	SlogP: 3.5533	Reactive groups: 1

Topological Properties
Globularity: 0.143724	Sterimol/B1: 1.969	Sterimol/B2: 3.76258	Sterimol/B3: 5.15893
Sterimol/B4: 5.16847	Sterimol/L: 13.696

Surface and Volume Properties
Accessible surface: 476.808	Positive charged surface: 345.497	Negative charged surface: 131.31	Volume: 275.875
Hydrophobic surface: 375.051	Hydrophilic surface: 101.757

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.