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MMsINC code: MMs02604991

Type: Neutral
Formula: C₁₀H₁₁NO₄

SMILES:

O(C)c1ccc(cc1)\C=C(/NO)\C(O)=O

InChI:

InChI=1/C10H11NO4/c1-15-8-4-2-7(3-5-8)6-9(11-14)10(12)13/h2-6,11,14H,1H3,(H,12,13)/b9-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7169 kcal/mol

Physical Properties
Molecular Weight: 209.201 g/mol	logS: -1.47078	SlogP: 1.0995	Reactive groups: 0

Topological Properties
Globularity: 0.0473389	Sterimol/B1: 2.67897	Sterimol/B2: 3.07754	Sterimol/B3: 3.62958
Sterimol/B4: 3.7772	Sterimol/L: 14.3548

Surface and Volume Properties
Accessible surface: 404.188	Positive charged surface: 276.313	Negative charged surface: 127.874	Volume: 189.625
Hydrophobic surface: 240.364	Hydrophilic surface: 163.824

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs02604992
OTAVA-ZINC06140701