MMsINC Database Search


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MMsINC code: MMs02307935

Type: Neutral
Formula: C₁₄H₁₉NO₅

SMILES:

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

InChI:

InChI=1/C14H19NO5/c1-5-20-14(18)12-8(2)13(15-9(12)3)10(16)6-7-11(17)19-4/h15H,5-7H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.5828 kcal/mol

Physical Properties
Molecular Weight: 281.308 g/mol	logS: -1.64074	SlogP: 1.94414	Reactive groups: 1

Topological Properties
Globularity: 0.0378552	Sterimol/B1: 2.10444	Sterimol/B2: 3.74179	Sterimol/B3: 5.01709
Sterimol/B4: 5.44067	Sterimol/L: 18.8472

Surface and Volume Properties
Accessible surface: 561.165	Positive charged surface: 388.436	Negative charged surface: 172.729	Volume: 269.875
Hydrophobic surface: 408.889	Hydrophilic surface: 152.276

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.