MMsINC Database Search


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MMsINC code: MMs01473123

Type: Neutral
Formula: C₁₉H₂₁NO₅

SMILES:

O(C)c1ccc(cc1)CCNC(=O)COC(=O)c1ccc(cc1O)C

InChI:

InChI=1/C19H21NO5/c1-13-3-8-16(17(21)11-13)19(23)25-12-18(22)20-10-9-14-4-6-15(24-2)7-5-14/h3-8,11,21H,9-10,12H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8486 kcal/mol

Physical Properties
Molecular Weight: 343.379 g/mol	logS: -3.9309	SlogP: 2.22489	Reactive groups: 0

Topological Properties
Globularity: 0.0224824	Sterimol/B1: 2.31701	Sterimol/B2: 3.56155	Sterimol/B3: 3.91533
Sterimol/B4: 6.25735	Sterimol/L: 22.0239

Surface and Volume Properties
Accessible surface: 649.179	Positive charged surface: 434.155	Negative charged surface: 215.024	Volume: 332.25
Hydrophobic surface: 510.594	Hydrophilic surface: 138.585

Pharmacophoric Properties
Hydrogen bond donors: 2	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.