MMsINC Database Search


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MMsINC code: MMs02363162

Type: Neutral
Formula: C₁₀H₁₁NO₄

SMILES:

OC(=O)C(C(N)C(O)=O)c1ccccc1

InChI:

InChI=1/C10H11NO4/c11-8(10(14)15)7(9(12)13)6-4-2-1-3-5-6/h1-5,7-8H,11H2,(H,12,13)(H,14,15)/t7-,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3408 kcal/mol

Physical Properties
Molecular Weight: 209.201 g/mol	logS: -0.97751	SlogP: 0.2667	Reactive groups: 0

Topological Properties
Globularity: 0.172259	Sterimol/B1: 3.33098	Sterimol/B2: 3.52014	Sterimol/B3: 3.70419
Sterimol/B4: 3.72685	Sterimol/L: 11.6728

Surface and Volume Properties
Accessible surface: 388.386	Positive charged surface: 223.152	Negative charged surface: 165.234	Volume: 186.75
Hydrophobic surface: 192.069	Hydrophilic surface: 196.317

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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

MMs02363163
NCID-ZINC01753265