MMsINC Database Search


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MMsINC code: MMs00706494

Type: Ionized
Formula: C₂₀H₁₈NO₃-

SMILES:

O(CCCC)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)[O-]

InChI:

InChI=1/C20H19NO3/c1-2-3-12-24-15-10-8-14(9-11-15)19-13-17(20(22)23)16-6-4-5-7-18(16)21-19/h4-11,13H,2-3,12H2,1H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3574 kcal/mol

Physical Properties
Molecular Weight: 320.368 g/mol	logS: -5.69303	SlogP: 3.4442	Reactive groups: 0

Topological Properties
Globularity: 0.0128967	Sterimol/B1: 2.79383	Sterimol/B2: 2.99402	Sterimol/B3: 4.38338
Sterimol/B4: 5.73414	Sterimol/L: 20.1396

Surface and Volume Properties
Accessible surface: 605.263	Positive charged surface: 344.056	Negative charged surface: 250.714	Volume: 318.25
Hydrophobic surface: 477.826	Hydrophilic surface: 127.437

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs00706493
CHEMBRIDGE-ZINC02297549