MMsINC Database Search


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MMsINC code: MMs00198119

Type: Neutral
Formula: C₁₇H₁₁NO₃

SMILES:

O1c2c(cccc2)C(O)=C(c2c3c([nH]c2)cccc3)C1=O

InChI:

InChI=1/C17H11NO3/c19-16-11-6-2-4-8-14(11)21-17(20)15(16)12-9-18-13-7-3-1-5-10(12)13/h1-9,18-19H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1295 kcal/mol

Physical Properties
Molecular Weight: 277.279 g/mol	logS: -4.51247	SlogP: 3.5132	Reactive groups: 0

Topological Properties
Globularity: 0.0969809	Sterimol/B1: 2.2863	Sterimol/B2: 2.44657	Sterimol/B3: 5.02628
Sterimol/B4: 5.86453	Sterimol/L: 14.9135

Surface and Volume Properties
Accessible surface: 481.354	Positive charged surface: 258.298	Negative charged surface: 220.282	Volume: 253.25
Hydrophobic surface: 353.753	Hydrophilic surface: 127.601

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.