MMsINC Database Search


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MMsINC code: MMs01879833

Type: Neutral
Formula: C₂₂H₂₃NO₆

SMILES:

O1c2c(ccc(O)c2)C(C)=C(CCC(=O)NCc2ccc(OC)cc2OC)C1=O

InChI:

InChI=1/C22H23NO6/c1-13-17-7-5-15(24)10-20(17)29-22(26)18(13)8-9-21(25)23-12-14-4-6-16(27-2)11-19(14)28-3/h4-7,10-11,24H,8-9,12H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.0106 kcal/mol

Physical Properties
Molecular Weight: 397.427 g/mol	logS: -4.55411	SlogP: 3.4649	Reactive groups: 0

Topological Properties
Globularity: 0.068857	Sterimol/B1: 2.43823	Sterimol/B2: 3.2095	Sterimol/B3: 5.48886
Sterimol/B4: 7.43059	Sterimol/L: 20.9062

Surface and Volume Properties
Accessible surface: 687.294	Positive charged surface: 463.895	Negative charged surface: 223.399	Volume: 373.375
Hydrophobic surface: 519.588	Hydrophilic surface: 167.706

Pharmacophoric Properties
Hydrogen bond donors: 2	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.