MMsINC Database Search


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MMsINC code: MMs00670943

Type: Neutral
Formula: C₂₃H₂₂O₅

SMILES:

O1c2c(ccc(OC(=O)C3CCCCC3)c2)C(=CC1=O)c1ccc(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.609 kcal/mol

Physical Properties
Molecular Weight: 378.424 g/mol	logS: -6.79955	SlogP: 4.34889	Reactive groups: 0

Topological Properties
Globularity: 0.0390262	Sterimol/B1: 2.13396	Sterimol/B2: 3.15205	Sterimol/B3: 3.58726
Sterimol/B4: 9.28919	Sterimol/L: 19.8508

Surface and Volume Properties
Accessible surface: 654.56	Positive charged surface: 436.131	Negative charged surface: 218.429	Volume: 358.625
Hydrophobic surface: 549.706	Hydrophilic surface: 104.854

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.