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MMsINC code: MMs01975144

Type: Ionized
Formula: C₁₆H₁₄NO₃-

SMILES:

O=C([O-])c1cc(NC(=O)CCc2ccccc2)ccc1

InChI:

InChI=1/C16H15NO3/c18-15(10-9-12-5-2-1-3-6-12)17-14-8-4-7-13(11-14)16(19)20/h1-8,11H,9-10H2,(H,17,18)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.4031 kcal/mol

Physical Properties
Molecular Weight: 268.292 g/mol	logS: -3.52811	SlogP: 1.62137	Reactive groups: 0

Topological Properties
Globularity: 0.0451669	Sterimol/B1: 3.63458	Sterimol/B2: 3.64791	Sterimol/B3: 3.82707
Sterimol/B4: 5.22734	Sterimol/L: 17.3021

Surface and Volume Properties
Accessible surface: 520.566	Positive charged surface: 267.69	Negative charged surface: 252.876	Volume: 262.875
Hydrophobic surface: 385.788	Hydrophilic surface: 134.778

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs01975143
IFLAB-ZINC00142430