MMsINC Database Search


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MMsINC code: MMs00091037

Type: Neutral
Formula: C₁₃H₁₃NO₂

SMILES:

OC(=O)CCc1[nH]c(cc1)-c1ccccc1

InChI:

InChI=1/C13H13NO2/c15-13(16)9-7-11-6-8-12(14-11)10-4-2-1-3-5-10/h1-6,8,14H,7,9H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.3409 kcal/mol

Physical Properties
Molecular Weight: 215.252 g/mol	logS: -2.28899	SlogP: 2.69887	Reactive groups: 0

Topological Properties
Globularity: 0.0345749	Sterimol/B1: 2.82156	Sterimol/B2: 3.09095	Sterimol/B3: 3.44213
Sterimol/B4: 4.98514	Sterimol/L: 15.2794

Surface and Volume Properties
Accessible surface: 445.695	Positive charged surface: 251.398	Negative charged surface: 194.297	Volume: 214.375
Hydrophobic surface: 322.646	Hydrophilic surface: 123.049

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

MMs00091038
ASINEX-ZINC00199907