MMsINC Database Search


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MMsINC code: MMs02177294

Type: Neutral
Formula: C₁₉H₂₀O₂

SMILES:

Oc1cc2c(c3c(cc2)C2(CCC(=O)C2(CC3)C)C)cc1

InChI:

InChI=1/C19H20O2/c1-18-10-8-17(21)19(18,2)9-7-15-14-5-4-13(20)11-12(14)3-6-16(15)18/h3-6,11,20H,7-10H2,1-2H3/t18-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.224 kcal/mol

Physical Properties
Molecular Weight: 280.367 g/mol	logS: -4.54684	SlogP: 4.11847	Reactive groups: 0

Topological Properties
Globularity: 0.126091	Sterimol/B1: 2.03175	Sterimol/B2: 4.1628	Sterimol/B3: 4.88507
Sterimol/B4: 5.63278	Sterimol/L: 13.935

Surface and Volume Properties
Accessible surface: 477.872	Positive charged surface: 281.324	Negative charged surface: 186.221	Volume: 279.75
Hydrophobic surface: 358.68	Hydrophilic surface: 119.192

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

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.