MMsINC Database Search


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MMsINC code: MMs03374937

Type: Neutral
Formula: C₁₁H₁₅NO₃

SMILES:

O(Cc1cc([N+](=O)[O-])ccc1C(C)C)C

InChI:

InChI=1/C11H15NO3/c1-8(2)11-5-4-10(12(13)14)6-9(11)7-15-3/h4-6,8H,7H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2428 kcal/mol

Physical Properties
Molecular Weight: 209.245 g/mol	logS: -3.79567	SlogP: 3.131	Reactive groups: 0

Topological Properties
Globularity: 0.139847	Sterimol/B1: 2.37299	Sterimol/B2: 3.12163	Sterimol/B3: 4.87551
Sterimol/B4: 7.80892	Sterimol/L: 10.6613

Surface and Volume Properties
Accessible surface: 427.917	Positive charged surface: 262.138	Negative charged surface: 165.779	Volume: 206.25
Hydrophobic surface: 298.179	Hydrophilic surface: 129.738

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.