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MMsINC code: MMs03229125

Type: Ionized
Formula: C₁₇H₁₆NO₃-

SMILES:

O=C(NC(Cc1ccccc1)C(=O)[O-])Cc1ccccc1

InChI:

InChI=1/C17H17NO3/c19-16(12-14-9-5-2-6-10-14)18-15(17(20)21)11-13-7-3-1-4-8-13/h1-10,15H,11-12H2,(H,18,19)(H,20,21)/p-1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7276 kcal/mol

Physical Properties
Molecular Weight: 282.319 g/mol	logS: -3.67814	SlogP: 0.70644	Reactive groups: 0

Topological Properties
Globularity: 0.107236	Sterimol/B1: 2.54486	Sterimol/B2: 3.58098	Sterimol/B3: 3.81764
Sterimol/B4: 8.59895	Sterimol/L: 13.609

Surface and Volume Properties
Accessible surface: 526.837	Positive charged surface: 285.653	Negative charged surface: 241.184	Volume: 281.125
Hydrophobic surface: 420.78	Hydrophilic surface: 106.057

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs03229124
PUBCHEM-ZINC05273598