MMsINC Database Search


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MMsINC code: MMs00482066

Type: Neutral
Formula: C₁₀H₁₁NO₃

SMILES:

OC(=O)C(NC(=O)C)c1ccccc1

InChI:

InChI=1/C10H11NO3/c1-7(12)11-9(10(13)14)8-5-3-2-4-6-8/h2-6,9H,1H3,(H,11,12)(H,13,14)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.6116 kcal/mol

Physical Properties
Molecular Weight: 193.202 g/mol	logS: -1.53421	SlogP: 1.0439	Reactive groups: 0

Topological Properties
Globularity: 0.156158	Sterimol/B1: 2.48534	Sterimol/B2: 2.99708	Sterimol/B3: 3.68842
Sterimol/B4: 6.00304	Sterimol/L: 11.8395

Surface and Volume Properties
Accessible surface: 399.727	Positive charged surface: 220.727	Negative charged surface: 179	Volume: 183.125
Hydrophobic surface: 272.735	Hydrophilic surface: 126.992

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00482067
BACHEM-ZINC00135396