MMsINC Database Search


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MMsINC code: MMs00700007

Type: Neutral
Formula: C₂₂H₂₂O₅

SMILES:

O1c2c(ccc(OC(=O)CCCOc3ccc(cc3C)C)c2)C(=CC1=O)C

InChI:

InChI=1/C22H22O5/c1-14-6-9-19(16(3)11-14)25-10-4-5-21(23)26-17-7-8-18-15(2)12-22(24)27-20(18)13-17/h6-9,11-13H,4-5,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.506 kcal/mol

Physical Properties
Molecular Weight: 366.413 g/mol	logS: -6.01036	SlogP: 4.39034	Reactive groups: 0

Topological Properties
Globularity: 0.033245	Sterimol/B1: 3.11895	Sterimol/B2: 3.75766	Sterimol/B3: 4.80606
Sterimol/B4: 5.44036	Sterimol/L: 21.5686

Surface and Volume Properties
Accessible surface: 676.499	Positive charged surface: 411.872	Negative charged surface: 264.627	Volume: 355.25
Hydrophobic surface: 575.55	Hydrophilic surface: 100.949

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.