MMsINC Database Search


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MMsINC code: MMs03069042

Type: Ionized
Formula: C₂₁H₁₆NO₃-

SMILES:

O(CC)c1ccc2c(cccc2)c1-c1cn2c(C=CC=C2)c1C(=O)[O-]

InChI:

InChI=1/C21H17NO3/c1-2-25-18-11-10-14-7-3-4-8-15(14)19(18)16-13-22-12-6-5-9-17(22)20(16)21(23)24/h3-13H,2H2,1H3,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9645 kcal/mol

Physical Properties
Molecular Weight: 330.363 g/mol	logS: -5.68752	SlogP: 3.568	Reactive groups: 0

Topological Properties
Globularity: 0.164542	Sterimol/B1: 2.18202	Sterimol/B2: 4.6016	Sterimol/B3: 4.658
Sterimol/B4: 9.43509	Sterimol/L: 14.1631

Surface and Volume Properties
Accessible surface: 553.245	Positive charged surface: 294.021	Negative charged surface: 251.334	Volume: 320.25
Hydrophobic surface: 455.675	Hydrophilic surface: 97.57

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

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Parent related molecule:

MMs03069041
PUBCHEM-ZINC03748578