MMsINC Database Search


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MMsINC code: MMs02335095

Type: Neutral
Formula: C₁₁H₁₁NO₄

SMILES:

O(C(=O)\C(=C/C)\c1ccc([N+](=O)[O-])cc1)C

InChI:

InChI=1/C11H11NO4/c1-3-10(11(13)16-2)8-4-6-9(7-5-8)12(14)15/h3-7H,1-2H3/b10-3-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1815 kcal/mol

Physical Properties
Molecular Weight: 221.212 g/mol	logS: -3.39306	SlogP: 2.1711	Reactive groups: 0

Topological Properties
Globularity: 0.108474	Sterimol/B1: 2.53897	Sterimol/B2: 2.96475	Sterimol/B3: 3.5514
Sterimol/B4: 7.32098	Sterimol/L: 12.0977

Surface and Volume Properties
Accessible surface: 432.767	Positive charged surface: 248.338	Negative charged surface: 184.429	Volume: 202.25
Hydrophobic surface: 314.153	Hydrophilic surface: 118.614

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