MMsINC Database Search


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MMsINC code: MMs02261923

Type: Neutral
Formula: C₂₃H₂₀O₄

SMILES:

O1c2c(ccc(OC)c2)C(=O)C(C1c1ccc(OC)cc1)c1ccccc1

InChI:

InChI=1/C23H20O4/c1-25-17-10-8-16(9-11-17)23-21(15-6-4-3-5-7-15)22(24)19-13-12-18(26-2)14-20(19)27-23/h3-14,21,23H,1-2H3/t21-,23+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.181 kcal/mol

Physical Properties
Molecular Weight: 360.409 g/mol	logS: -5.4616	SlogP: 4.8995	Reactive groups: 0

Topological Properties
Globularity: 0.0990625	Sterimol/B1: 3.71392	Sterimol/B2: 4.30157	Sterimol/B3: 4.33192
Sterimol/B4: 9.22212	Sterimol/L: 16.3375

Surface and Volume Properties
Accessible surface: 608.006	Positive charged surface: 386.608	Negative charged surface: 221.397	Volume: 346.625
Hydrophobic surface: 547.282	Hydrophilic surface: 60.724

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.