MMsINC Database Search


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MMsINC code: MMs00855182

Type: Neutral
Formula: C₁₆H₁₁NO₃

SMILES:

OC(=O)c1c2c([nH]c1C(=O)c1ccccc1)cccc2

InChI:

InChI=1/C16H11NO3/c18-15(10-6-2-1-3-7-10)14-13(16(19)20)11-8-4-5-9-12(11)17-14/h1-9,17H,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8389 kcal/mol

Physical Properties
Molecular Weight: 265.268 g/mol	logS: -3.86991	SlogP: 3.0971	Reactive groups: 0

Topological Properties
Globularity: 0.031199	Sterimol/B1: 2.84996	Sterimol/B2: 2.8941	Sterimol/B3: 3.56672
Sterimol/B4: 6.64312	Sterimol/L: 14.1933

Surface and Volume Properties
Accessible surface: 483.986	Positive charged surface: 230.281	Negative charged surface: 248.321	Volume: 246.625
Hydrophobic surface: 352.685	Hydrophilic surface: 131.301

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00855183
CHEMDIV-ZINC00548805