MMsINC Database Search


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MMsINC code: MMs02240015

Type: Neutral
Formula: C₁₀H₁₁NO₄

SMILES:

O(C(=O)c1cc(ccc1NC)C(O)=O)C

InChI:

InChI=1/C10H11NO4/c1-11-8-4-3-6(9(12)13)5-7(8)10(14)15-2/h3-5,11H,1-2H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6523 kcal/mol

Physical Properties
Molecular Weight: 209.201 g/mol	logS: -1.53247	SlogP: 1.2131	Reactive groups: 0

Topological Properties
Globularity: 0.0196801	Sterimol/B1: 2.11923	Sterimol/B2: 2.43404	Sterimol/B3: 2.44378
Sterimol/B4: 8.35793	Sterimol/L: 11.8055

Surface and Volume Properties
Accessible surface: 414.319	Positive charged surface: 302.532	Negative charged surface: 111.787	Volume: 190.75
Hydrophobic surface: 271.727	Hydrophilic surface: 142.592

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

MMs02240016
NCID-ZINC01583113