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MMsINC code: MMs00868693

Type: Ionized
Formula: C₁₈H₁₆NO₅-

SMILES:

O(C(=O)c1ccc(NC(=O)c2ccccc2C(=O)[O-])cc1)CCC

InChI:

InChI=1/C18H17NO5/c1-2-11-24-18(23)12-7-9-13(10-8-12)19-16(20)14-5-3-4-6-15(14)17(21)22/h3-10H,2,11H2,1H3,(H,19,20)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.0577 kcal/mol

Physical Properties
Molecular Weight: 326.328 g/mol	logS: -4.49543	SlogP: 1.8692	Reactive groups: 0

Topological Properties
Globularity: 0.0124373	Sterimol/B1: 2.95852	Sterimol/B2: 3.10273	Sterimol/B3: 3.33356
Sterimol/B4: 5.4446	Sterimol/L: 19.5189

Surface and Volume Properties
Accessible surface: 582.649	Positive charged surface: 325.539	Negative charged surface: 257.109	Volume: 302.375
Hydrophobic surface: 420.681	Hydrophilic surface: 161.968

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:

MMs00868692
CHEMDIV-ZINC01808021