MMsINC Database Search


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MMsINC code: MMs00226390

Type: Neutral
Formula: C₂₃H₂₂O₅

SMILES:

O1c2cc(OC(=O)COc3ccc(cc3)C(C)C)ccc2C2=C(CCC2)C1=O

InChI:

InChI=1/C23H22O5/c1-14(2)15-6-8-16(9-7-15)26-13-22(24)27-17-10-11-19-18-4-3-5-20(18)23(25)28-21(19)12-17/h6-12,14H,3-5,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.889 kcal/mol

Physical Properties
Molecular Weight: 378.424 g/mol	logS: -7.22677	SlogP: 4.6509	Reactive groups: 0

Topological Properties
Globularity: 0.0268667	Sterimol/B1: 3.51024	Sterimol/B2: 3.55635	Sterimol/B3: 3.60043
Sterimol/B4: 5.07331	Sterimol/L: 21.7888

Surface and Volume Properties
Accessible surface: 671.005	Positive charged surface: 419.744	Negative charged surface: 251.261	Volume: 364.125
Hydrophobic surface: 524.247	Hydrophilic surface: 146.758

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.