MMsINC Database Search


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MMsINC code: MMs02390141

Type: Tautomer
Formula: C₁₈H₁₁NO₃

SMILES:

OC=1c2c(cccc2)C(=O)C=1c1nc2c(cc1O)cccc2

InChI:

InChI=1/C18H11NO3/c20-14-9-10-5-1-4-8-13(10)19-16(14)15-17(21)11-6-2-3-7-12(11)18(15)22/h1-9,20-21H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1846 kcal/mol

Physical Properties
Molecular Weight: 289.29 g/mol	logS: -4.14909	SlogP: 3.563	Reactive groups: 1

Topological Properties
Globularity: 0.0549653	Sterimol/B1: 3.02703	Sterimol/B2: 3.40717	Sterimol/B3: 3.66322
Sterimol/B4: 4.70883	Sterimol/L: 16.0244

Surface and Volume Properties
Accessible surface: 509.705	Positive charged surface: 276.531	Negative charged surface: 227.625	Volume: 263.75
Hydrophobic surface: 374.683	Hydrophilic surface: 135.022

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Parent related molecule:

MMs02390140
NCID-ZINC04533447