MMsINC Database Search


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MMsINC code: MMs00856245

Type: Neutral
Formula: C₂₃H₂₂O₅

SMILES:

O1c2c(C3=C(CCCC3)C1=O)c(OCc1ccc(cc1)C(OC)=O)cc(c2)C

InChI:

InChI=1/C23H22O5/c1-14-11-19(27-13-15-7-9-16(10-8-15)22(24)26-2)21-17-5-3-4-6-18(17)23(25)28-20(21)12-14/h7-12H,3-6,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.38 kcal/mol

Physical Properties
Molecular Weight: 378.424 g/mol	logS: -6.72068	SlogP: 4.87362	Reactive groups: 0

Topological Properties
Globularity: 0.0523516	Sterimol/B1: 2.12396	Sterimol/B2: 3.30376	Sterimol/B3: 4.05794
Sterimol/B4: 10.5867	Sterimol/L: 17.1094

Surface and Volume Properties
Accessible surface: 641.315	Positive charged surface: 433.389	Negative charged surface: 207.925	Volume: 359.875
Hydrophobic surface: 539.402	Hydrophilic surface: 101.913

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.