MMsINC Database Search


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MMsINC code: MMs00019661

Type: Neutral
Formula: C₁₁H₁₁NO₃

SMILES:

OC(=O)\C=C\C(=O)NCc1ccccc1

InChI:

InChI=1/C11H11NO3/c13-10(6-7-11(14)15)12-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,12,13)(H,14,15)/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.24902 kcal/mol

Physical Properties
Molecular Weight: 205.213 g/mol	logS: -2.03267	SlogP: 1.21	Reactive groups: 0

Topological Properties
Globularity: 0.0745814	Sterimol/B1: 2.81935	Sterimol/B2: 3.6168	Sterimol/B3: 3.62422
Sterimol/B4: 4.54555	Sterimol/L: 15.2927

Surface and Volume Properties
Accessible surface: 433.45	Positive charged surface: 236.808	Negative charged surface: 196.642	Volume: 196.625
Hydrophobic surface: 275.319	Hydrophilic surface: 158.131

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

MMs00019662
ALFAAESAR-ZINC00114248