MMsINC Database Search


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MMsINC code: MMs02804386

Type: Neutral
Formula: C₁₂H₁₇NO₃

SMILES:

O(C(=O)CCc1c(C)c([nH]c1C)C=O)CC

InChI:

InChI=1/C12H17NO3/c1-4-16-12(15)6-5-10-8(2)11(7-14)13-9(10)3/h7,13H,4-6H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.1323 kcal/mol

Physical Properties
Molecular Weight: 223.272 g/mol	logS: -1.11332	SlogP: 1.93971	Reactive groups: 1

Topological Properties
Globularity: 0.0632466	Sterimol/B1: 2.16427	Sterimol/B2: 4.11351	Sterimol/B3: 4.21929
Sterimol/B4: 5.24824	Sterimol/L: 15.5761

Surface and Volume Properties
Accessible surface: 470.322	Positive charged surface: 316.119	Negative charged surface: 154.203	Volume: 225.875
Hydrophobic surface: 308.906	Hydrophilic surface: 161.416

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.