MMsINC Database Search


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MMsINC code: MMs01013056

Type: Neutral
Formula: C₁₃H₁₅NO₃

SMILES:

OC(=O)C1N(Cc2c(C1)cccc2)CC(=O)C

InChI:

InChI=1/C13H15NO3/c1-9(15)7-14-8-11-5-3-2-4-10(11)6-12(14)13(16)17/h2-5,12H,6-8H2,1H3,(H,16,17)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3322 kcal/mol

Physical Properties
Molecular Weight: 233.267 g/mol	logS: -1.77475	SlogP: 1.35327	Reactive groups: 1

Topological Properties
Globularity: 0.0677318	Sterimol/B1: 2.64038	Sterimol/B2: 2.72856	Sterimol/B3: 3.43413
Sterimol/B4: 7.096	Sterimol/L: 13.0867

Surface and Volume Properties
Accessible surface: 444.965	Positive charged surface: 268.576	Negative charged surface: 176.389	Volume: 223.625
Hydrophobic surface: 325.729	Hydrophilic surface: 119.236

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.