MMsINC Database Search


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MMsINC code: MMs01083429

Type: Neutral
Formula: C₂₂H₂₀N₂O₅

SMILES:

O(C)c1cc2[nH]c(C(OCC)=O)c(c2cc1)CCN1C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C22H20N2O5/c1-3-29-22(27)19-15(14-9-8-13(28-2)12-18(14)23-19)10-11-24-20(25)16-6-4-5-7-17(16)21(24)26/h4-9,12,23H,3,10-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0165 kcal/mol

Physical Properties
Molecular Weight: 392.411 g/mol	logS: -4.96624	SlogP: 3.19187	Reactive groups: 0

Topological Properties
Globularity: 0.0188949	Sterimol/B1: 2.39799	Sterimol/B2: 2.74078	Sterimol/B3: 2.74601
Sterimol/B4: 12.47	Sterimol/L: 17.7

Surface and Volume Properties
Accessible surface: 663.356	Positive charged surface: 433.726	Negative charged surface: 225.394	Volume: 362.75
Hydrophobic surface: 514.815	Hydrophilic surface: 148.541

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.