MMsINC Database Search


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MMsINC code: MMs03522307

Type: Neutral
Formula: C₂₀H₂₀O

SMILES:

OC1CCCc2c1c1c(cc2)c(c2c(cccc2)c1C)C

InChI:

InChI=1/C20H20O/c1-12-15-7-3-4-8-16(15)13(2)19-17(12)11-10-14-6-5-9-18(21)20(14)19/h3-4,7-8,10-11,18,21H,5-6,9H2,1-2H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.835 kcal/mol

Physical Properties
Molecular Weight: 276.379 g/mol	logS: -6.76036	SlogP: 5.07501	Reactive groups: 0

Topological Properties
Globularity: 0.0624836	Sterimol/B1: 2.23582	Sterimol/B2: 2.98099	Sterimol/B3: 3.75296
Sterimol/B4: 7.52712	Sterimol/L: 14.2815

Surface and Volume Properties
Accessible surface: 488.038	Positive charged surface: 299.909	Negative charged surface: 169.142	Volume: 284.125
Hydrophobic surface: 452.487	Hydrophilic surface: 35.551

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.