MMsINC Database Search


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MMsINC code: MMs03211795

Type: Neutral
Formula: C₂₂H₁₈N₂O₅

SMILES:

O(CC)c1ccc(cc1)-c1cc(O)c2c(c1N)C(=O)c1c(C2=O)c(N)ccc1O

InChI:

InChI=1/C22H18N2O5/c1-2-29-11-5-3-10(4-6-11)12-9-15(26)18-19(20(12)24)22(28)17-14(25)8-7-13(23)16(17)21(18)27/h3-9,25-26H,2,23-24H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.087 kcal/mol

Physical Properties
Molecular Weight: 390.395 g/mol	logS: -5.40683	SlogP: 3.1033	Reactive groups: 0

Topological Properties
Globularity: 0.0184549	Sterimol/B1: 2.74754	Sterimol/B2: 3.47363	Sterimol/B3: 4.4899
Sterimol/B4: 6.04944	Sterimol/L: 19.5318

Surface and Volume Properties
Accessible surface: 611.389	Positive charged surface: 411.801	Negative charged surface: 195.948	Volume: 349.125
Hydrophobic surface: 370.073	Hydrophilic surface: 241.316

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.