MMsINC Database Search


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MMsINC code: MMs02339389

Type: Neutral
Formula: C₂₁H₂₄O₂

SMILES:

O=C(CCCC(=O)c1ccc(cc1C)C)c1ccc(cc1C)C

InChI:

InChI=1/C21H24O2/c1-14-8-10-18(16(3)12-14)20(22)6-5-7-21(23)19-11-9-15(2)13-17(19)4/h8-13H,5-7H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1217 kcal/mol

Physical Properties
Molecular Weight: 308.421 g/mol	logS: -5.65033	SlogP: 5.15618	Reactive groups: 0

Topological Properties
Globularity: 0.00984286	Sterimol/B1: 2.36505	Sterimol/B2: 2.50336	Sterimol/B3: 2.72166
Sterimol/B4: 6.05184	Sterimol/L: 19.8085

Surface and Volume Properties
Accessible surface: 612.016	Positive charged surface: 391.571	Negative charged surface: 220.444	Volume: 329.125
Hydrophobic surface: 571.318	Hydrophilic surface: 40.698

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.