MMsINC Database Search


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MMsINC code: MMs02551409

Type: Neutral
Formula: C₁₁H₁₃NO₄

SMILES:

Oc1c(cc(cc1[N+](=O)[O-])C(C)(C)C)C=O

InChI:

InChI=1/C11H13NO4/c1-11(2,3)8-4-7(6-13)10(14)9(5-8)12(15)16/h4-6,14H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0549 kcal/mol

Physical Properties
Molecular Weight: 223.228 g/mol	logS: -3.83885	SlogP: 2.4104	Reactive groups: 1

Topological Properties
Globularity: 0.121815	Sterimol/B1: 2.38391	Sterimol/B2: 4.19201	Sterimol/B3: 4.86401
Sterimol/B4: 6.06055	Sterimol/L: 10.5389

Surface and Volume Properties
Accessible surface: 410.061	Positive charged surface: 231.171	Negative charged surface: 178.89	Volume: 204.375
Hydrophobic surface: 189.951	Hydrophilic surface: 220.11

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.