MMsINC Database Search


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MMsINC code: MMs03166933

Type: Neutral
Formula: C₁₁H₁₃NO₄

SMILES:

O(C(=O)C(C[N+](=O)[O-])c1ccccc1)CC

InChI:

InChI=1/C11H13NO4/c1-2-16-11(13)10(8-12(14)15)9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.193 kcal/mol

Physical Properties
Molecular Weight: 223.228 g/mol	logS: -2.79056	SlogP: 1.61	Reactive groups: 1

Topological Properties
Globularity: 0.123677	Sterimol/B1: 2.9922	Sterimol/B2: 3.49249	Sterimol/B3: 3.76401
Sterimol/B4: 6.17461	Sterimol/L: 13.2578

Surface and Volume Properties
Accessible surface: 435.146	Positive charged surface: 254.045	Negative charged surface: 181.101	Volume: 206.375
Hydrophobic surface: 314.471	Hydrophilic surface: 120.675

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: no related molecules available.