MMsINC Database Search


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MMsINC code: MMs00534491

Type: Ionized
Formula: C₁₇H₁₆NO₄-

SMILES:

O(CCC)c1ccc(cc1)C(=O)Nc1ccccc1C(=O)[O-]

InChI:

InChI=1/C17H17NO4/c1-2-11-22-13-9-7-12(8-10-13)16(19)18-15-6-4-3-5-14(15)17(20)21/h3-10H,2,11H2,1H3,(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)=46.322 kcal/mol

Physical Properties
Molecular Weight: 298.318 g/mol	logS: -4.16408	SlogP: 2.0912	Reactive groups: 0

Topological Properties
Globularity: 0.0113059	Sterimol/B1: 2.5214	Sterimol/B2: 2.796	Sterimol/B3: 4.15328
Sterimol/B4: 5.92249	Sterimol/L: 18.6919

Surface and Volume Properties
Accessible surface: 555.032	Positive charged surface: 317.351	Negative charged surface: 237.68	Volume: 285
Hydrophobic surface: 421.894	Hydrophilic surface: 133.138

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:

MMs00534490
CHEMBLOCK-ZINC02909004