MMsINC Database Search


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MMsINC code: MMs03363380

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.7246 kcal/mol

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

Topological Properties
Globularity: 0.210502	Sterimol/B1: 3.40534	Sterimol/B2: 4.3879	Sterimol/B3: 4.51128
Sterimol/B4: 6.30702	Sterimol/L: 13.5474

Surface and Volume Properties
Accessible surface: 514.07	Positive charged surface: 273.184	Negative charged surface: 240.886	Volume: 286.875
Hydrophobic surface: 402.6	Hydrophilic surface: 111.47

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:

MMs03363379
PUBCHEM-ZINC05731424