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MMsINC code: MMs03450855

Type: Neutral
Formula: C₂₀H₂₄O₃

SMILES:

O1C2=C(CCCCCC2)C(O)=C(C(CC)c2ccccc2)C1=O

InChI:

InChI=1/C20H24O3/c1-2-15(14-10-6-5-7-11-14)18-19(21)16-12-8-3-4-9-13-17(16)23-20(18)22/h5-7,10-11,15,21H,2-4,8-9,12-13H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.636 kcal/mol

Physical Properties
Molecular Weight: 312.409 g/mol	logS: -5.75813	SlogP: 5.1574	Reactive groups: 0

Topological Properties
Globularity: 0.219197	Sterimol/B1: 2.30776	Sterimol/B2: 4.13972	Sterimol/B3: 4.21848
Sterimol/B4: 8.67715	Sterimol/L: 12.2877

Surface and Volume Properties
Accessible surface: 536.891	Positive charged surface: 343.039	Negative charged surface: 193.852	Volume: 313
Hydrophobic surface: 466.463	Hydrophilic surface: 70.428

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

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.