MMsINC Database Search


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MMsINC code: MMs02366399

Type: Neutral
Formula: C₁₀H₁₃NO₃

SMILES:

O(CC)c1ccc(N(O)C(=O)C)cc1

InChI:

InChI=1/C10H13NO3/c1-3-14-10-6-4-9(5-7-10)11(13)8(2)12/h4-7,13H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6508 kcal/mol

Physical Properties
Molecular Weight: 195.218 g/mol	logS: -1.77531	SlogP: 1.8274	Reactive groups: 0

Topological Properties
Globularity: 0.0342802	Sterimol/B1: 2.77132	Sterimol/B2: 3.04293	Sterimol/B3: 3.07892
Sterimol/B4: 4.31305	Sterimol/L: 13.9602

Surface and Volume Properties
Accessible surface: 418.255	Positive charged surface: 256.749	Negative charged surface: 161.506	Volume: 190.5
Hydrophobic surface: 312.673	Hydrophilic surface: 105.582

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.