MMsINC Database Search


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MMsINC code: MMs02662943

Type: Neutral
Formula: C₁₀H₁₃NO₃

SMILES:

O(C)c1ccc(NC(=O)COC)cc1

InChI:

InChI=1/C10H13NO3/c1-13-7-10(12)11-8-3-5-9(14-2)6-4-8/h3-6H,7H2,1-2H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9227 kcal/mol

Physical Properties
Molecular Weight: 195.218 g/mol	logS: -1.77999	SlogP: 1.2801	Reactive groups: 0

Topological Properties
Globularity: 0.0220236	Sterimol/B1: 2.3315	Sterimol/B2: 3.05464	Sterimol/B3: 3.79967
Sterimol/B4: 3.96289	Sterimol/L: 15.4538

Surface and Volume Properties
Accessible surface: 426.345	Positive charged surface: 321.478	Negative charged surface: 104.867	Volume: 190.625
Hydrophobic surface: 355.431	Hydrophilic surface: 70.914

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.