MMsINC Database Search


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MMsINC code: MMs00059353

Type: Neutral
Formula: C₁₃H₉NO₂

SMILES:

OC(=O)c1[nH]c2c(c1)c1c(cc2)cccc1

InChI:

InChI=1/C13H9NO2/c15-13(16)12-7-10-9-4-2-1-3-8(9)5-6-11(10)14-12/h1-7,14H,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.1405 kcal/mol

Physical Properties
Molecular Weight: 211.22 g/mol	logS: -3.67498	SlogP: 3.0193	Reactive groups: 0

Topological Properties
Globularity: 2.18009e-07	Sterimol/B1: 2.0971	Sterimol/B2: 2.0989	Sterimol/B3: 3.59088
Sterimol/B4: 5.37147	Sterimol/L: 13.6026

Surface and Volume Properties
Accessible surface: 406.124	Positive charged surface: 197.352	Negative charged surface: 191.567	Volume: 196.5
Hydrophobic surface: 277.672	Hydrophilic surface: 128.452

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00059354
ASINEX-ZINC00023582