MMsINC Database Search


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MMsINC code: MMs02295979

Type: Neutral
Formula: C₁₇H₁₁NO₄

SMILES:

O1c2c(c3c(cc2)cccc3)C(O)=C(c2noc(c2)C)C1=O

InChI:

InChI=1/C17H11NO4/c1-9-8-12(18-22-9)15-16(19)14-11-5-3-2-4-10(11)6-7-13(14)21-17(15)20/h2-8,19H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.613 kcal/mol

Physical Properties
Molecular Weight: 293.278 g/mol	logS: -5.21311	SlogP: 3.48152	Reactive groups: 0

Topological Properties
Globularity: 0.00349538	Sterimol/B1: 2.09385	Sterimol/B2: 2.49415	Sterimol/B3: 4.40185
Sterimol/B4: 5.5598	Sterimol/L: 15.5441

Surface and Volume Properties
Accessible surface: 487.363	Positive charged surface: 250.512	Negative charged surface: 225.978	Volume: 257
Hydrophobic surface: 392.984	Hydrophilic surface: 94.379

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.