MMsINC Database Search


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MMsINC code: MMs01510778

Type: Neutral
Formula: C₂₁H₂₁NO₆

SMILES:

O(CC)c1cc(ccc1OCC)C(OCCN1C(=O)c2c(cccc2)C1=O)=O

InChI:

InChI=1/C21H21NO6/c1-3-26-17-10-9-14(13-18(17)27-4-2)21(25)28-12-11-22-19(23)15-7-5-6-8-16(15)20(22)24/h5-10,13H,3-4,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4072 kcal/mol

Physical Properties
Molecular Weight: 383.4 g/mol	logS: -4.86598	SlogP: 2.937	Reactive groups: 0

Topological Properties
Globularity: 0.095323	Sterimol/B1: 2.49309	Sterimol/B2: 3.7949	Sterimol/B3: 4.91612
Sterimol/B4: 8.85817	Sterimol/L: 16.4802

Surface and Volume Properties
Accessible surface: 676.754	Positive charged surface: 436.87	Negative charged surface: 239.884	Volume: 358
Hydrophobic surface: 518.831	Hydrophilic surface: 157.923

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.