MMsINC Database Search


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MMsINC code: MMs02344291

Type: Neutral
Formula: C₁₇H₂₂N₂O₅

SMILES:

O(Cc1ccccc1)C(=O)NCC(=O)NC1(CCCC1)C(OC)=O

InChI:

InChI=1/C17H22N2O5/c1-23-15(21)17(9-5-6-10-17)19-14(20)11-18-16(22)24-12-13-7-3-2-4-8-13/h2-4,7-8H,5-6,9-12H2,1H3,(H,18,22)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9323 kcal/mol

Physical Properties
Molecular Weight: 334.372 g/mol	logS: -3.14449	SlogP: 1.7812	Reactive groups: 0

Topological Properties
Globularity: 0.0600892	Sterimol/B1: 1.969	Sterimol/B2: 3.67344	Sterimol/B3: 3.9172
Sterimol/B4: 7.69336	Sterimol/L: 18.3151

Surface and Volume Properties
Accessible surface: 625.872	Positive charged surface: 439.361	Negative charged surface: 186.511	Volume: 317
Hydrophobic surface: 504.214	Hydrophilic surface: 121.658

Pharmacophoric Properties
Hydrogen bond donors: 2	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.