MMsINC Database Search


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MMsINC code: MMs02363864

Type: Neutral
Formula: C₁₉H₂₀O₂

SMILES:

OC(=O)C1(CCCCC1)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C19H20O2/c20-18(21)19(13-5-2-6-14-19)17-11-9-16(10-12-17)15-7-3-1-4-8-15/h1,3-4,7-12H,2,5-6,13-14H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8037 kcal/mol

Physical Properties
Molecular Weight: 280.367 g/mol	logS: -5.68929	SlogP: 4.6401	Reactive groups: 0

Topological Properties
Globularity: 0.0575871	Sterimol/B1: 3.24993	Sterimol/B2: 3.61646	Sterimol/B3: 4.17581
Sterimol/B4: 4.17978	Sterimol/L: 16.2758

Surface and Volume Properties
Accessible surface: 514.192	Positive charged surface: 296.845	Negative charged surface: 206.276	Volume: 285.125
Hydrophobic surface: 448.3	Hydrophilic surface: 65.892

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

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

MMs02363865
NCID-ZINC01754429