MMsINC Database Search


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MMsINC code: MMs02312042

Type: Neutral
Formula: C₂₂H₂₂O₅

SMILES:

O(C)c1ccccc1C(C=1C(=O)CC(=CC=1O)C)C=1C(=O)CC(=CC=1O)C

InChI:

InChI=1/C22H22O5/c1-12-8-15(23)21(16(24)9-12)20(14-6-4-5-7-19(14)27-3)22-17(25)10-13(2)11-18(22)26/h4-8,10,20,23,25H,9,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.863 kcal/mol

Physical Properties
Molecular Weight: 366.413 g/mol	logS: -4.12049	SlogP: 4.2412	Reactive groups: 1

Topological Properties
Globularity: 0.261956	Sterimol/B1: 2.16739	Sterimol/B2: 4.46304	Sterimol/B3: 5.01209
Sterimol/B4: 10.8965	Sterimol/L: 13.16

Surface and Volume Properties
Accessible surface: 595.384	Positive charged surface: 422.846	Negative charged surface: 172.539	Volume: 347.5
Hydrophobic surface: 493.104	Hydrophilic surface: 102.28

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.