MMsINC Database Search


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MMsINC code: MMs00088691

Type: Neutral
Formula: C₁₃H₁₁NO₂

SMILES:

OC(=O)c1c2CCCc2nc2c1cccc2

InChI:

InChI=1/C13H11NO2/c15-13(16)12-8-4-1-2-6-10(8)14-11-7-3-5-9(11)12/h1-2,4,6H,3,5,7H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0937 kcal/mol

Physical Properties
Molecular Weight: 213.236 g/mol	logS: -2.51641	SlogP: 2.42164	Reactive groups: 0

Topological Properties
Globularity: 0.0472324	Sterimol/B1: 2.83544	Sterimol/B2: 2.89711	Sterimol/B3: 4.60777
Sterimol/B4: 5.31809	Sterimol/L: 11.9452

Surface and Volume Properties
Accessible surface: 410.802	Positive charged surface: 239.634	Negative charged surface: 165.632	Volume: 201.375
Hydrophobic surface: 308.012	Hydrophilic surface: 102.79

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00088692
ASINEX-ZINC00190847