MMsINC Database Search


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MMsINC code: MMs00119536

Type: Neutral
Formula: C₁₁H₁₃NO₄

SMILES:

O(C(=O)c1ccc(nc1)C(OCC)=O)CC

InChI:

InChI=1/C11H13NO4/c1-3-15-10(13)8-5-6-9(12-7-8)11(14)16-4-2/h5-7H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4497 kcal/mol

Physical Properties
Molecular Weight: 223.228 g/mol	logS: -1.69754	SlogP: 1.435	Reactive groups: 0

Topological Properties
Globularity: 0.0129644	Sterimol/B1: 2.04173	Sterimol/B2: 2.37517	Sterimol/B3: 2.37604
Sterimol/B4: 6.23474	Sterimol/L: 16.1443

Surface and Volume Properties
Accessible surface: 472.87	Positive charged surface: 325.27	Negative charged surface: 147.6	Volume: 213.25
Hydrophobic surface: 322.016	Hydrophilic surface: 150.854

Pharmacophoric Properties
Hydrogen bond donors: 0	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.