MMsINC Database Search


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MMsINC code: MMs00968921

Type: Neutral
Formula: C₁₁H₁₁NO₃

SMILES:

O=C1NC(C(O)=O)C(C1)c1ccccc1

InChI:

InChI=1/C11H11NO3/c13-9-6-8(10(12-9)11(14)15)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,12,13)(H,14,15)/t8-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0071 kcal/mol

Physical Properties
Molecular Weight: 205.213 g/mol	logS: -1.49364	SlogP: 0.7433	Reactive groups: 0

Topological Properties
Globularity: 0.202744	Sterimol/B1: 2.86127	Sterimol/B2: 3.71805	Sterimol/B3: 3.94487
Sterimol/B4: 4.07179	Sterimol/L: 11.4887

Surface and Volume Properties
Accessible surface: 378.204	Positive charged surface: 221.377	Negative charged surface: 156.827	Volume: 184.25
Hydrophobic surface: 228.59	Hydrophilic surface: 149.614

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00968922
CHEMDIV-ZINC04927932