MMsINC Database Search


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MMsINC code: MMs03520413

Type: Neutral
Formula: C₁₈H₂₀O₂

SMILES:

O=C1CCC2C3C(=C4C(=CC(=O)CC4)CC3)C=CC12C

InChI:

InChI=1/C18H20O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h8-10,15-16H,2-7H2,1H3/t15-,16+,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3879 kcal/mol

Physical Properties
Molecular Weight: 268.356 g/mol	logS: -3.05746	SlogP: 3.5375	Reactive groups: 1

Topological Properties
Globularity: 0.104171	Sterimol/B1: 1.969	Sterimol/B2: 3.83911	Sterimol/B3: 4.88833
Sterimol/B4: 5.26589	Sterimol/L: 13.9868

Surface and Volume Properties
Accessible surface: 467.295	Positive charged surface: 297.057	Negative charged surface: 170.238	Volume: 267.25
Hydrophobic surface: 355.241	Hydrophilic surface: 112.054

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.