MMsINC Database Search


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MMsINC code: MMs03264726

Type: Neutral
Formula: C₂₃H₁₇NO₃

SMILES:

O1c2c(cccc2)C(c2c1cccc2)c1c2c(n(c1)CC(O)=O)cccc2

InChI:

InChI=1/C23H17NO3/c25-22(26)14-24-13-18(15-7-1-4-10-19(15)24)23-16-8-2-5-11-20(16)27-21-12-6-3-9-17(21)23/h1-13,23H,14H2,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.994 kcal/mol

Physical Properties
Molecular Weight: 355.393 g/mol	logS: -5.55897	SlogP: 5.2782	Reactive groups: 0

Topological Properties
Globularity: 0.388719	Sterimol/B1: 2.44305	Sterimol/B2: 4.21347	Sterimol/B3: 7.37558
Sterimol/B4: 7.87	Sterimol/L: 12.5271

Surface and Volume Properties
Accessible surface: 595.431	Positive charged surface: 328.066	Negative charged surface: 265.162	Volume: 338.25
Hydrophobic surface: 501.243	Hydrophilic surface: 94.188

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs03264727
PUBCHEM-ZINC05422323