MMsINC Database Search


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MMsINC code: MMs02254070

Type: Neutral
Formula: C₁₆H₁₉NO₆

SMILES:

O(C(=O)C(NC(=O)Cc1ccccc1)C(=O)C(OCC)=O)CC

InChI:

InChI=1/C16H19NO6/c1-3-22-15(20)13(14(19)16(21)23-4-2)17-12(18)10-11-8-6-5-7-9-11/h5-9,13H,3-4,10H2,1-2H3,(H,17,18)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1392 kcal/mol

Physical Properties
Molecular Weight: 321.329 g/mol	logS: -3.39459	SlogP: 0.40917	Reactive groups: 0

Topological Properties
Globularity: 0.0564306	Sterimol/B1: 2.54818	Sterimol/B2: 2.81452	Sterimol/B3: 4.21456
Sterimol/B4: 8.94602	Sterimol/L: 17.6298

Surface and Volume Properties
Accessible surface: 608.554	Positive charged surface: 393.456	Negative charged surface: 215.098	Volume: 301.125
Hydrophobic surface: 434.769	Hydrophilic surface: 173.785

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.