MMsINC Database Search


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MMsINC code: MMs00853818

Type: Ionized
Formula: C₂₁H₁₈NO₃-

SMILES:

O=C(C)c1cc(-n2c(ccc2CCC(=O)[O-])-c2ccccc2)ccc1

InChI:

InChI=1/C21H19NO3/c1-15(23)17-8-5-9-19(14-17)22-18(11-13-21(24)25)10-12-20(22)16-6-3-2-4-7-16/h2-10,12,14H,11,13H2,1H3,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2476 kcal/mol

Physical Properties
Molecular Weight: 332.379 g/mol	logS: -4.57958	SlogP: 3.02937	Reactive groups: 0

Topological Properties
Globularity: 0.139412	Sterimol/B1: 2.1875	Sterimol/B2: 2.46564	Sterimol/B3: 5.09831
Sterimol/B4: 9.49127	Sterimol/L: 14.0402

Surface and Volume Properties
Accessible surface: 575.035	Positive charged surface: 315.06	Negative charged surface: 259.975	Volume: 330.375
Hydrophobic surface: 444.882	Hydrophilic surface: 130.153

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00853817
CHEMDIV-ZINC00470772