MMsINC Database Search


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MMsINC code: MMs01525706

Type: Neutral
Formula: C₂₁H₁₇NO₅

SMILES:

O(c1ccccc1NC(=O)COC(=O)c1ccccc1O)c1ccccc1

InChI:

InChI=1/C21H17NO5/c23-18-12-6-4-10-16(18)21(25)26-14-20(24)22-17-11-5-7-13-19(17)27-15-8-2-1-3-9-15/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)=121.2 kcal/mol

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

Topological Properties
Globularity: 0.0333424	Sterimol/B1: 2.56116	Sterimol/B2: 3.34407	Sterimol/B3: 3.77587
Sterimol/B4: 7.71032	Sterimol/L: 19.9985

Surface and Volume Properties
Accessible surface: 643.277	Positive charged surface: 379.071	Negative charged surface: 264.206	Volume: 339.5
Hydrophobic surface: 524.101	Hydrophilic surface: 119.176

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.