MMsINC Database Search


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MMsINC code: MMs00061468

Type: Neutral
Formula: C₁₈H₁₅NO₃

SMILES:

O(CC)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(O)=O

InChI:

InChI=1/C18H15NO3/c1-2-22-13-9-7-12(8-10-13)17-11-15(18(20)21)14-5-3-4-6-16(14)19-17/h3-11H,2H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4977 kcal/mol

Physical Properties
Molecular Weight: 293.322 g/mol	logS: -4.71559	SlogP: 3.9987	Reactive groups: 0

Topological Properties
Globularity: 0.00476898	Sterimol/B1: 2.37893	Sterimol/B2: 2.38028	Sterimol/B3: 4.69322
Sterimol/B4: 6.00404	Sterimol/L: 17.384

Surface and Volume Properties
Accessible surface: 535.232	Positive charged surface: 306.626	Negative charged surface: 217.534	Volume: 280.5
Hydrophobic surface: 398.234	Hydrophilic surface: 136.998

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00061469
ASINEX-ZINC00035891