MMsINC Database Search


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MMsINC code: MMs02390140

Type: Neutral
Formula: C₁₈H₁₁NO₃

SMILES:

Oc1cc2c(nc1C1C(=O)c3c(cccc3)C1=O)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/h1-9,15,20H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9867 kcal/mol

Physical Properties
Molecular Weight: 289.29 g/mol	logS: -4.22698	SlogP: 3.1032	Reactive groups: 0

Topological Properties
Globularity: 0.0991265	Sterimol/B1: 3.41969	Sterimol/B2: 3.95751	Sterimol/B3: 4.25807
Sterimol/B4: 6.79851	Sterimol/L: 14.0383

Surface and Volume Properties
Accessible surface: 505.712	Positive charged surface: 254.417	Negative charged surface: 245.76	Volume: 262.625
Hydrophobic surface: 375.58	Hydrophilic surface: 130.132

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02390141
NCID-ZINC04533447