MMsINC Database Search


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MMsINC code: MMs02257775

Type: Neutral
Formula: C₂₃H₂₀O₅

SMILES:

O(C(=O)C(Oc1ccc(cc1)-c1ccccc1)C)c1ccccc1C(OC)=O

InChI:

InChI=1/C23H20O5/c1-16(22(24)28-21-11-7-6-10-20(21)23(25)26-2)27-19-14-12-18(13-15-19)17-8-4-3-5-9-17/h3-16H,1-2H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.892 kcal/mol

Physical Properties
Molecular Weight: 376.408 g/mol	logS: -6.71108	SlogP: 4.5131	Reactive groups: 0

Topological Properties
Globularity: 0.0515136	Sterimol/B1: 2.90359	Sterimol/B2: 4.19222	Sterimol/B3: 5.20624
Sterimol/B4: 6.90065	Sterimol/L: 20.1245

Surface and Volume Properties
Accessible surface: 666.047	Positive charged surface: 384.699	Negative charged surface: 271.179	Volume: 363.625
Hydrophobic surface: 595.521	Hydrophilic surface: 70.526

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.