MMsINC Database Search


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MMsINC code: MMs00103699

Type: Ionized
Formula: C₂₁H₁₆NO₃-

SMILES:

O=C(Nc1ccccc1C)c1ccccc1-c1ccccc1C(=O)[O-]

InChI:

InChI=1/C21H17NO3/c1-14-8-2-7-13-19(14)22-20(23)17-11-5-3-9-15(17)16-10-4-6-12-18(16)21(24)25/h2-13H,1H3,(H,22,23)(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8486 kcal/mol

Physical Properties
Molecular Weight: 330.363 g/mol	logS: -6.17157	SlogP: 3.27782	Reactive groups: 0

Topological Properties
Globularity: 0.286518	Sterimol/B1: 2.86865	Sterimol/B2: 5.0165	Sterimol/B3: 6.54681
Sterimol/B4: 6.85879	Sterimol/L: 14.0344

Surface and Volume Properties
Accessible surface: 551.144	Positive charged surface: 280.305	Negative charged surface: 270.27	Volume: 320.25
Hydrophobic surface: 481.71	Hydrophilic surface: 69.434

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:

MMs00103698
ASINEX-ZINC00268007