MMsINC Database Search


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MMsINC code: MMs02261441

Type: Neutral
Formula: C₁₉H₂₀O₃

SMILES:

O1c2c(-c3c(ccc(c3)C)C1=O)c(O)c(cc2)CCCCC

InChI:

InChI=1/C19H20O3/c1-3-4-5-6-13-8-10-16-17(18(13)20)15-11-12(2)7-9-14(15)19(21)22-16/h7-11,20H,3-6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.852 kcal/mol

Physical Properties
Molecular Weight: 296.366 g/mol	logS: -7.02488	SlogP: 4.63289	Reactive groups: 0

Topological Properties
Globularity: 0.0564286	Sterimol/B1: 2.80652	Sterimol/B2: 3.82055	Sterimol/B3: 3.9517
Sterimol/B4: 7.24251	Sterimol/L: 15.7986

Surface and Volume Properties
Accessible surface: 550.767	Positive charged surface: 343.677	Negative charged surface: 197.143	Volume: 296.25
Hydrophobic surface: 441.793	Hydrophilic surface: 108.974

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.