MMsINC Database Search


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MMsINC code: MMs02611095

Type: Ionized
Formula: C₁₃H₂₀NO₅-

SMILES:

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

InChI:

InChI=1/C13H21NO5/c1-9(12(18)19-2)14-10(15)7-13(8-11(16)17)5-3-4-6-13/h9H,3-8H2,1-2H3,(H,14,15)(H,16,17)/p-1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.768 kcal/mol

Physical Properties
Molecular Weight: 270.305 g/mol	logS: -2.67923	SlogP: -0.2454	Reactive groups: 0

Topological Properties
Globularity: 0.093811	Sterimol/B1: 2.38803	Sterimol/B2: 2.72265	Sterimol/B3: 4.15547
Sterimol/B4: 6.99672	Sterimol/L: 14.893

Surface and Volume Properties
Accessible surface: 505.028	Positive charged surface: 350.586	Negative charged surface: 154.442	Volume: 259
Hydrophobic surface: 340.27	Hydrophilic surface: 164.758

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:

MMs02611094
PEAKDALE-ZINC01498882