MMsINC Database Search


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MMsINC code: MMs02238312

Type: Neutral
Formula: C₁₅H₁₉NO₆

SMILES:

O(C(=O)C(NC(OCc1ccccc1)=O)C(OCC)=O)CC

InChI:

InChI=1/C15H19NO6/c1-3-20-13(17)12(14(18)21-4-2)16-15(19)22-10-11-8-6-5-7-9-11/h5-9,12H,3-4,10H2,1-2H3,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.1285 kcal/mol

Physical Properties
Molecular Weight: 309.318 g/mol	logS: -3.07859	SlogP: 1.674	Reactive groups: 0

Topological Properties
Globularity: 0.0378587	Sterimol/B1: 2.54867	Sterimol/B2: 3.24	Sterimol/B3: 3.53644
Sterimol/B4: 7.84113	Sterimol/L: 17.4177

Surface and Volume Properties
Accessible surface: 599.674	Positive charged surface: 384.309	Negative charged surface: 215.365	Volume: 289
Hydrophobic surface: 430.771	Hydrophilic surface: 168.903

Pharmacophoric Properties
Hydrogen bond donors: 1	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.