MMsINC Database Search


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MMsINC code: MMs00095554

Type: Neutral
Formula: C₁₃H₁₅NO₃

SMILES:

O(CC)c1ccc(cc1)C1(CC(=O)NC1=O)C

InChI:

InChI=1/C13H15NO3/c1-3-17-10-6-4-9(5-7-10)13(2)8-11(15)14-12(13)16/h4-7H,3,8H2,1-2H3,(H,14,15,16)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1164 kcal/mol

Physical Properties
Molecular Weight: 233.267 g/mol	logS: -2.46447	SlogP: 1.3895	Reactive groups: 0

Topological Properties
Globularity: 0.070012	Sterimol/B1: 3.27437	Sterimol/B2: 3.99949	Sterimol/B3: 4.17812
Sterimol/B4: 4.43539	Sterimol/L: 13.4143

Surface and Volume Properties
Accessible surface: 450.179	Positive charged surface: 272.296	Negative charged surface: 177.883	Volume: 223.375
Hydrophobic surface: 287.73	Hydrophilic surface: 162.449

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.