MMsINC Database Search


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MMsINC code: MMs00709008

Type: Neutral
Formula: C₂₂H₂₂O₅

SMILES:

O1c2c(ccc(OC(C(OCC)=O)c3ccccc3)c2C)C(C)=C(C)C1=O

InChI:

InChI=1/C22H22O5/c1-5-25-22(24)20(16-9-7-6-8-10-16)26-18-12-11-17-13(2)14(3)21(23)27-19(17)15(18)4/h6-12,20H,5H2,1-4H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.592 kcal/mol

Physical Properties
Molecular Weight: 366.413 g/mol	logS: -5.83248	SlogP: 4.48612	Reactive groups: 0

Topological Properties
Globularity: 0.122049	Sterimol/B1: 2.50601	Sterimol/B2: 3.83454	Sterimol/B3: 6.67373
Sterimol/B4: 6.94148	Sterimol/L: 17.7847

Surface and Volume Properties
Accessible surface: 643.556	Positive charged surface: 399.353	Negative charged surface: 244.203	Volume: 356
Hydrophobic surface: 538.123	Hydrophilic surface: 105.433

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.