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MMsINC code: MMs02611103

Type: Ionized
Formula: C₁₆H₂₆NO₅-

SMILES:

O(C(=O)C(NC(=O)CC1(CCCC1)CC(=O)[O-])C(CC)C)C

InChI:

InChI=1/C16H27NO5/c1-4-11(2)14(15(21)22-3)17-12(18)9-16(10-13(19)20)7-5-6-8-16/h11,14H,4-10H2,1-3H3,(H,17,18)(H,19,20)/p-1/t11-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.2378 kcal/mol

Physical Properties
Molecular Weight: 312.386 g/mol	logS: -3.59799	SlogP: 0.7808	Reactive groups: 0

Topological Properties
Globularity: 0.119635	Sterimol/B1: 2.24719	Sterimol/B2: 2.53456	Sterimol/B3: 4.86986
Sterimol/B4: 7.92472	Sterimol/L: 14.3123

Surface and Volume Properties
Accessible surface: 548.881	Positive charged surface: 389.317	Negative charged surface: 159.565	Volume: 309.625
Hydrophobic surface: 405.61	Hydrophilic surface: 143.271

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs02611102
PEAKDALE-ZINC01498888