MMsINC Database Search


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MMsINC code: MMs02198209

Type: Neutral
Formula: C₂₀H₂₂O₃

SMILES:

O(C)c1ccc(cc1)C1(CCCCC1)c1cc(ccc1)C(O)=O

InChI:

InChI=1/C20H22O3/c1-23-18-10-8-16(9-11-18)20(12-3-2-4-13-20)17-7-5-6-15(14-17)19(21)22/h5-11,14H,2-4,12-13H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.527 kcal/mol

Physical Properties
Molecular Weight: 310.393 g/mol	logS: -5.9951	SlogP: 4.6436	Reactive groups: 0

Topological Properties
Globularity: 0.272693	Sterimol/B1: 2.16661	Sterimol/B2: 3.43813	Sterimol/B3: 4.6423
Sterimol/B4: 9.03269	Sterimol/L: 13.2585

Surface and Volume Properties
Accessible surface: 547.543	Positive charged surface: 373.433	Negative charged surface: 174.111	Volume: 309.5
Hydrophobic surface: 441.065	Hydrophilic surface: 106.478

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02198210
NANOSIN-ZINC01514446