MMsINC Database Search


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MMsINC code: MMs03921325

Type: Neutral
Formula: C₂₀H₂₀O

SMILES:

O=C(C1C2CC(CC2)C1c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H20O/c21-20(15-9-5-2-6-10-15)19-17-12-11-16(13-17)18(19)14-7-3-1-4-8-14/h1-10,16-19H,11-13H2/t16-,17+,18-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=192.894 kcal/mol

Physical Properties
Molecular Weight: 276.379 g/mol	logS: -5.45965	SlogP: 4.6992	Reactive groups: 0

Topological Properties
Globularity: 0.155851	Sterimol/B1: 2.53735	Sterimol/B2: 3.50781	Sterimol/B3: 4.11544
Sterimol/B4: 8.45189	Sterimol/L: 12.5358

Surface and Volume Properties
Accessible surface: 485.607	Positive charged surface: 305.344	Negative charged surface: 180.262	Volume: 282.25
Hydrophobic surface: 481.107	Hydrophilic surface: 4.5

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.