MMsINC Database Search


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MMsINC code: MMs00883857

Type: Neutral
Formula: C₂₁H₂₃NO₅

SMILES:

O(Cc1ccccc1)C(=O)C(NC(=O)C)CCC(OCc1ccccc1)=O

InChI:

InChI=1/C21H23NO5/c1-16(23)22-19(21(25)27-15-18-10-6-3-7-11-18)12-13-20(24)26-14-17-8-4-2-5-9-17/h2-11,19H,12-15H2,1H3,(H,22,23)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1015 kcal/mol

Physical Properties
Molecular Weight: 369.417 g/mol	logS: -4.2063	SlogP: 3.2909	Reactive groups: 1

Topological Properties
Globularity: 0.0438334	Sterimol/B1: 2.01805	Sterimol/B2: 3.45488	Sterimol/B3: 3.5174
Sterimol/B4: 10.6953	Sterimol/L: 19.5457

Surface and Volume Properties
Accessible surface: 700.725	Positive charged surface: 425.055	Negative charged surface: 275.67	Volume: 360.625
Hydrophobic surface: 585.607	Hydrophilic surface: 115.118

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.