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MMsINC code: MMs00733717

Type: Ionized
Formula: C₁₇H₁₆NO₄-

SMILES:

O(CC(=O)Nc1ccccc1C(=O)[O-])c1cc(cc(c1)C)C

InChI:

InChI=1/C17H17NO4/c1-11-7-12(2)9-13(8-11)22-10-16(19)18-15-6-4-3-5-14(15)17(20)21/h3-9H,10H2,1-2H3,(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)=52.3522 kcal/mol

Physical Properties
Molecular Weight: 298.318 g/mol	logS: -4.60938	SlogP: 1.68444	Reactive groups: 0

Topological Properties
Globularity: 0.00646634	Sterimol/B1: 2.31294	Sterimol/B2: 2.51893	Sterimol/B3: 2.53359
Sterimol/B4: 7.18918	Sterimol/L: 17.3458

Surface and Volume Properties
Accessible surface: 558.319	Positive charged surface: 307.494	Negative charged surface: 250.825	Volume: 286.625
Hydrophobic surface: 433.448	Hydrophilic surface: 124.871

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:

MMs00733716
CHEMBRIDGE-ZINC02880768