MMsINC Database Search


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MMsINC code: MMs02703392

Type: Neutral
Formula: C₁₂H₁₃NO₄

SMILES:

O(C(=O)c1ccccc1NC(=O)C)CC(=O)C

InChI:

InChI=1/C12H13NO4/c1-8(14)7-17-12(16)10-5-3-4-6-11(10)13-9(2)15/h3-6H,7H2,1-2H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3581 kcal/mol

Physical Properties
Molecular Weight: 235.239 g/mol	logS: -2.31477	SlogP: 1.3908	Reactive groups: 1

Topological Properties
Globularity: 0.0213001	Sterimol/B1: 2.64255	Sterimol/B2: 2.66997	Sterimol/B3: 4.25943
Sterimol/B4: 6.414	Sterimol/L: 13.5242

Surface and Volume Properties
Accessible surface: 458.305	Positive charged surface: 274.709	Negative charged surface: 183.596	Volume: 220.25
Hydrophobic surface: 349.735	Hydrophilic surface: 108.57

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.