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MMsINC code: MMs00001134

Type: Ionized
Formula: C₁₆H₁₂NO₃-

SMILES:

O(Cc1ccccc1)c1cc2[nH]c(cc2cc1)C(=O)[O-]

InChI:

InChI=1/C16H13NO3/c18-16(19)15-8-12-6-7-13(9-14(12)17-15)20-10-11-4-2-1-3-5-11/h1-9,17H,10H2,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.742 kcal/mol

Physical Properties
Molecular Weight: 266.276 g/mol	logS: -3.87583	SlogP: 2.3768	Reactive groups: 0

Topological Properties
Globularity: 0.0488869	Sterimol/B1: 3.42182	Sterimol/B2: 3.64144	Sterimol/B3: 3.64362
Sterimol/B4: 5.29394	Sterimol/L: 17.2451

Surface and Volume Properties
Accessible surface: 505.776	Positive charged surface: 254.984	Negative charged surface: 244.839	Volume: 253.375
Hydrophobic surface: 377.976	Hydrophilic surface: 127.8

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

search links for this molecule:

Parent related molecule:

MMs00001133
ACDBLOCKS-ZINC02582706