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MMsINC code: MMs00095224

Type: Ionized
Formula: C₁₇H₂₀NO₅-

SMILES:

O(C(=O)c1ccc(NC(=O)C2CCCCC2C(=O)[O-])cc1)CC

InChI:

InChI=1/C17H21NO5/c1-2-23-17(22)11-7-9-12(10-8-11)18-15(19)13-5-3-4-6-14(13)16(20)21/h7-10,13-14H,2-6H2,1H3,(H,18,19)(H,20,21)/p-1/t13-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4294 kcal/mol

Physical Properties
Molecular Weight: 318.349 g/mol	logS: -3.64798	SlogP: 1.3581	Reactive groups: 0

Topological Properties
Globularity: 0.0659464	Sterimol/B1: 2.97044	Sterimol/B2: 3.85503	Sterimol/B3: 4.65821
Sterimol/B4: 5.38318	Sterimol/L: 17.9002

Surface and Volume Properties
Accessible surface: 577.348	Positive charged surface: 367.979	Negative charged surface: 209.369	Volume: 302.25
Hydrophobic surface: 414.591	Hydrophilic surface: 162.757

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

search links for this molecule:

Parent related molecule:

MMs00095223
ASINEX-ZINC00233236