MMsINC Database Search


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MMsINC code: MMs00111982

Type: Neutral
Formula: C₁₃H₁₉NO₃

SMILES:

O(C(=O)c1[nH]c(C)c(C(=O)CCC)c1C)CC

InChI:

InChI=1/C13H19NO3/c1-5-7-10(15)11-8(3)12(14-9(11)4)13(16)17-6-2/h14H,5-7H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.456 kcal/mol

Physical Properties
Molecular Weight: 237.299 g/mol	logS: -2.19308	SlogP: 2.79104	Reactive groups: 0

Topological Properties
Globularity: 0.0480505	Sterimol/B1: 2.10771	Sterimol/B2: 3.83288	Sterimol/B3: 4.70333
Sterimol/B4: 5.42599	Sterimol/L: 16.6896

Surface and Volume Properties
Accessible surface: 504.215	Positive charged surface: 341.892	Negative charged surface: 162.323	Volume: 245.375
Hydrophobic surface: 365.844	Hydrophilic surface: 138.371

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.