MMsINC Database Search


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MMsINC code: MMs02371073

Type: Neutral
Formula: C₁₁H₁₁NO₃

SMILES:

OC(=O)c1ccccc1C(=O)NCC=C

InChI:

InChI=1/C11H11NO3/c1-2-7-12-10(13)8-5-3-4-6-9(8)11(14)15/h2-6H,1,7H2,(H,12,13)(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.9506 kcal/mol

Physical Properties
Molecular Weight: 205.213 g/mol	logS: -1.99664	SlogP: 1.3006	Reactive groups: 0

Topological Properties
Globularity: 0.047438	Sterimol/B1: 3.07635	Sterimol/B2: 3.38029	Sterimol/B3: 4.3831
Sterimol/B4: 5.43563	Sterimol/L: 12.9503

Surface and Volume Properties
Accessible surface: 421.939	Positive charged surface: 248.175	Negative charged surface: 173.764	Volume: 195.625
Hydrophobic surface: 242.802	Hydrophilic surface: 179.137

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

MMs02371074
NCID-ZINC01843193