MMsINC Database Search


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MMsINC code: MMs02250816

Type: Neutral
Formula: C₁₄H₁₉NO₅

SMILES:

O(C(=O)C(=O)c1c(c[nH]c1C)CCC(OCC)=O)CC

InChI:

InChI=1/C14H19NO5/c1-4-19-11(16)7-6-10-8-15-9(3)12(10)13(17)14(18)20-5-2/h8,15H,4-7H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5225 kcal/mol

Physical Properties
Molecular Weight: 281.308 g/mol	logS: -1.83411	SlogP: 1.56459	Reactive groups: 1

Topological Properties
Globularity: 0.0765181	Sterimol/B1: 2.69993	Sterimol/B2: 4.38157	Sterimol/B3: 5.19077
Sterimol/B4: 7.09657	Sterimol/L: 14.5878

Surface and Volume Properties
Accessible surface: 568.862	Positive charged surface: 378.828	Negative charged surface: 190.035	Volume: 273.375
Hydrophobic surface: 368.711	Hydrophilic surface: 200.151

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.