MMsINC Database Search


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MMsINC code: MMs03785242

Type: Neutral
Formula: C₁₀H₁₂NO₃+

SMILES:

[OH+]=C(O)C(NC=O)Cc1ccccc1

InChI:

InChI=1/C10H11NO3/c12-7-11-9(10(13)14)6-8-4-2-1-3-5-8/h1-5,7,9H,6H2,(H,11,12)(H,13,14)/p+1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9428 kcal/mol

Physical Properties
Molecular Weight: 194.21 g/mol	logS: -1.41308	SlogP: 0.02387	Reactive groups: 0

Topological Properties
Globularity: 0.139429	Sterimol/B1: 3.43247	Sterimol/B2: 3.57697	Sterimol/B3: 3.70153
Sterimol/B4: 4.6484	Sterimol/L: 12.0409

Surface and Volume Properties
Accessible surface: 391.85	Positive charged surface: 253.325	Negative charged surface: 138.524	Volume: 187.25
Hydrophobic surface: 236.165	Hydrophilic surface: 155.685

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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.