MMsINC Database Search


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MMsINC code: MMs02254829

Type: Neutral
Formula: C₁₉H₂₀O

SMILES:

OC1CC2C(Cc3c(C2)cccc3)c2c1cc(cc2)C

InChI:

InChI=1/C19H20O/c1-12-6-7-16-17-10-14-5-3-2-4-13(14)9-15(17)11-19(20)18(16)8-12/h2-8,15,17,19-20H,9-11H2,1H3/t15-,17-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3653 kcal/mol

Physical Properties
Molecular Weight: 264.368 g/mol	logS: -4.91994	SlogP: 4.02616	Reactive groups: 0

Topological Properties
Globularity: 0.100173	Sterimol/B1: 3.3096	Sterimol/B2: 3.33269	Sterimol/B3: 4.04784
Sterimol/B4: 4.86138	Sterimol/L: 15.2027

Surface and Volume Properties
Accessible surface: 488.686	Positive charged surface: 312.96	Negative charged surface: 175.726	Volume: 273.625
Hydrophobic surface: 448.462	Hydrophilic surface: 40.224

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