MMsINC Database Search


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MMsINC code: MMs01508742

Type: Neutral
Formula: C₂₂H₂₁NO₇

SMILES:

o1nc(C)c(COc2ccc(cc2OC)C(Oc2ccc(cc2)C(OC)=O)=O)c1C

InChI:

InChI=1/C22H21NO7/c1-13-18(14(2)30-23-13)12-28-19-10-7-16(11-20(19)26-3)22(25)29-17-8-5-15(6-9-17)21(24)27-4/h5-11H,12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.841 kcal/mol

Physical Properties
Molecular Weight: 411.41 g/mol	logS: -5.02246	SlogP: 4.15124	Reactive groups: 0

Topological Properties
Globularity: 0.0591407	Sterimol/B1: 2.28449	Sterimol/B2: 2.57339	Sterimol/B3: 6.86037
Sterimol/B4: 7.68137	Sterimol/L: 22.0553

Surface and Volume Properties
Accessible surface: 721.605	Positive charged surface: 458.314	Negative charged surface: 263.291	Volume: 378.375
Hydrophobic surface: 609.61	Hydrophilic surface: 111.995

Pharmacophoric Properties
Hydrogen bond donors: 0	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.