MMsINC Database Search


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MMsINC code: MMs02087605

Type: Neutral
Formula: C₁₆H₂₂N₂O₅

SMILES:

O(C(=O)c1ccccc1NC(=O)CC(NCCCC)C(O)=O)C

InChI:

InChI=1/C16H22N2O5/c1-3-4-9-17-13(15(20)21)10-14(19)18-12-8-6-5-7-11(12)16(22)23-2/h5-8,13,17H,3-4,9-10H2,1-2H3,(H,18,19)(H,20,21)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9697 kcal/mol

Physical Properties
Molecular Weight: 322.361 g/mol	logS: -2.6576	SlogP: 1.6447	Reactive groups: 0

Topological Properties
Globularity: 0.126486	Sterimol/B1: 2.93225	Sterimol/B2: 3.06539	Sterimol/B3: 5.7122
Sterimol/B4: 8.58122	Sterimol/L: 16.4895

Surface and Volume Properties
Accessible surface: 610.492	Positive charged surface: 434.032	Negative charged surface: 176.461	Volume: 310.5
Hydrophobic surface: 438.646	Hydrophilic surface: 171.846

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.