MMsINC Database Search


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MMsINC code: MMs03363374

Type: Ionized
Formula: C₁₈H₁₆NO₃-

SMILES:

O=C1N(Cc2ccccc2)C(C(C1)C(=O)[O-])c1ccccc1

InChI:

InChI=1/C18H17NO3/c20-16-11-15(18(21)22)17(14-9-5-2-6-10-14)19(16)12-13-7-3-1-4-8-13/h1-10,15,17H,11-12H2,(H,21,22)/p-1/t15-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.4518 kcal/mol

Physical Properties
Molecular Weight: 294.33 g/mol	logS: -3.23645	SlogP: 1.8882	Reactive groups: 0

Topological Properties
Globularity: 0.198422	Sterimol/B1: 3.07883	Sterimol/B2: 4.25859	Sterimol/B3: 4.61975
Sterimol/B4: 6.45534	Sterimol/L: 12.557

Surface and Volume Properties
Accessible surface: 504.84	Positive charged surface: 273.037	Negative charged surface: 231.803	Volume: 288
Hydrophobic surface: 398.23	Hydrophilic surface: 106.61

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

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:

MMs03363373
PUBCHEM-ZINC05731421