MMsINC Database Search


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MMsINC code: MMs01040438

Type: Neutral
Formula: C₁₄H₁₅NO₆

SMILES:

O1c2cc(C(=O)C)c(NC(=O)CC(OCC)=O)cc2OC1

InChI:

InChI=1/C14H15NO6/c1-3-19-14(18)6-13(17)15-10-5-12-11(20-7-21-12)4-9(10)8(2)16/h4-5H,3,6-7H2,1-2H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8932 kcal/mol

Physical Properties
Molecular Weight: 293.275 g/mol	logS: -2.47164	SlogP: 1.5096	Reactive groups: 1

Topological Properties
Globularity: 0.0218085	Sterimol/B1: 2.76196	Sterimol/B2: 3.20702	Sterimol/B3: 5.36528
Sterimol/B4: 5.71143	Sterimol/L: 16.0543

Surface and Volume Properties
Accessible surface: 526.517	Positive charged surface: 360.01	Negative charged surface: 166.506	Volume: 260.75
Hydrophobic surface: 349.189	Hydrophilic surface: 177.328

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.