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MMsINC code: MMs02611099

Type: Ionized
Formula: C₁₅H₂₄NO₅-

SMILES:

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

InChI:

InChI=1/C15H25NO5/c1-10(2)13(14(20)21-3)16-11(17)8-15(9-12(18)19)6-4-5-7-15/h10,13H,4-9H2,1-3H3,(H,16,17)(H,18,19)/p-1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.5484 kcal/mol

Physical Properties
Molecular Weight: 298.359 g/mol	logS: -3.08277	SlogP: 0.3907	Reactive groups: 0

Topological Properties
Globularity: 0.115462	Sterimol/B1: 2.47399	Sterimol/B2: 3.01773	Sterimol/B3: 5.07883
Sterimol/B4: 7.50554	Sterimol/L: 14.1028

Surface and Volume Properties
Accessible surface: 528.887	Positive charged surface: 363.137	Negative charged surface: 165.75	Volume: 291.75
Hydrophobic surface: 378.73	Hydrophilic surface: 150.157

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

MMs02611098
PEAKDALE-ZINC01498885