MMsINC Database Search


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MMsINC code: MMs00580479

Type: Ionized
Formula: C₁₅H₁₇N₂O₄-

SMILES:

O=C(N1CCc2cc(NC(=O)CCCC(=O)[O-])ccc12)C

InChI:

InChI=1/C15H18N2O4/c1-10(18)17-8-7-11-9-12(5-6-13(11)17)16-14(19)3-2-4-15(20)21/h5-6,9H,2-4,7-8H2,1H3,(H,16,19)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2425 kcal/mol

Physical Properties
Molecular Weight: 289.311 g/mol	logS: -2.0962	SlogP: 0.45427	Reactive groups: 0

Topological Properties
Globularity: 0.0129368	Sterimol/B1: 2.2918	Sterimol/B2: 2.3971	Sterimol/B3: 2.64839
Sterimol/B4: 6.22398	Sterimol/L: 18.5761

Surface and Volume Properties
Accessible surface: 535.841	Positive charged surface: 329.188	Negative charged surface: 206.653	Volume: 271.625
Hydrophobic surface: 352.176	Hydrophilic surface: 183.665

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

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Parent related molecule:

MMs00580478
CHEMBLOCK-ZINC04788487