MMsINC Database Search


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MMsINC code: MMs01525696

Type: Neutral
Formula: C₂₁H₁₇NO₅

SMILES:

O(c1ccccc1NC(=O)COC(=O)c1cc(O)ccc1)c1ccccc1

InChI:

InChI=1/C21H17NO5/c23-16-8-6-7-15(13-16)21(25)26-14-20(24)22-18-11-4-5-12-19(18)27-17-9-2-1-3-10-17/h1-13,23H,14H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.004 kcal/mol

Physical Properties
Molecular Weight: 363.369 g/mol	logS: -5.1838	SlogP: 3.98	Reactive groups: 0

Topological Properties
Globularity: 0.0297607	Sterimol/B1: 2.43388	Sterimol/B2: 3.2784	Sterimol/B3: 3.83841
Sterimol/B4: 7.76919	Sterimol/L: 20.2188

Surface and Volume Properties
Accessible surface: 647.497	Positive charged surface: 377.32	Negative charged surface: 270.177	Volume: 338.375
Hydrophobic surface: 512.956	Hydrophilic surface: 134.541

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.