MMsINC Database Search


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MMsINC code: MMs02397966

Type: Neutral
Formula: C₁₇H₁₉NO₆

SMILES:

O=C1C(C(OCC)=O)C(N(Cc2ccccc2)C1=O)C(OCC)=O

InChI:

InChI=1/C17H19NO6/c1-3-23-16(21)12-13(17(22)24-4-2)18(15(20)14(12)19)10-11-8-6-5-7-9-11/h5-9,12-13H,3-4,10H2,1-2H3/t12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.0062 kcal/mol

Physical Properties
Molecular Weight: 333.34 g/mol	logS: -3.13245	SlogP: 0.9753	Reactive groups: 0

Topological Properties
Globularity: 0.0973646	Sterimol/B1: 2.41155	Sterimol/B2: 5.00682	Sterimol/B3: 5.05686
Sterimol/B4: 5.69811	Sterimol/L: 15.7289

Surface and Volume Properties
Accessible surface: 559.27	Positive charged surface: 329.278	Negative charged surface: 229.992	Volume: 309.375
Hydrophobic surface: 381.875	Hydrophilic surface: 177.395

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.