MMsINC Database Search


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MMsINC code: MMs00830304

Type: Ionized
Formula: C₁₇H₂₀NO₅-

SMILES:

O(C(=O)c1ccc(NC(=O)CCC(=O)[O-])cc1)C1CCCCC1

InChI:

InChI=1/C17H21NO5/c19-15(10-11-16(20)21)18-13-8-6-12(7-9-13)17(22)23-14-4-2-1-3-5-14/h6-9,14H,1-5,10-11H2,(H,18,19)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.6367 kcal/mol

Physical Properties
Molecular Weight: 318.349 g/mol	logS: -3.45997	SlogP: 1.6447	Reactive groups: 0

Topological Properties
Globularity: 0.0234576	Sterimol/B1: 2.51198	Sterimol/B2: 2.6973	Sterimol/B3: 3.90382
Sterimol/B4: 5.17034	Sterimol/L: 20.8476

Surface and Volume Properties
Accessible surface: 595.242	Positive charged surface: 377.904	Negative charged surface: 217.338	Volume: 300.875
Hydrophobic surface: 420.219	Hydrophilic surface: 175.023

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs00830303
CHEMDIV-ZINC00064841