MMsINC Database Search


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MMsINC code: MMs00695950

Type: Neutral
Formula: C₁₄H₁₉NO₄

SMILES:

O(C(=O)c1cc(NC(OCCCC)=O)ccc1)CC

InChI:

InChI=1/C14H19NO4/c1-3-5-9-19-14(17)15-12-8-6-7-11(10-12)13(16)18-4-2/h6-8,10H,3-5,9H2,1-2H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.0831 kcal/mol

Physical Properties
Molecular Weight: 265.309 g/mol	logS: -3.41693	SlogP: 3.2119	Reactive groups: 0

Topological Properties
Globularity: 0.0148645	Sterimol/B1: 2.66326	Sterimol/B2: 2.96382	Sterimol/B3: 3.20268
Sterimol/B4: 6.57962	Sterimol/L: 18.262

Surface and Volume Properties
Accessible surface: 557.414	Positive charged surface: 387.843	Negative charged surface: 169.571	Volume: 263.125
Hydrophobic surface: 411.085	Hydrophilic surface: 146.329

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.