MMsINC Database Search


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MMsINC code: MMs02656308

Type: Neutral
Formula: C₁₁H₁₅NO₃

SMILES:

O(C(=O)NCC(O)C)c1cc(ccc1)C

InChI:

InChI=1/C11H15NO3/c1-8-4-3-5-10(6-8)15-11(14)12-7-9(2)13/h3-6,9,13H,7H2,1-2H3,(H,12,14)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.1464 kcal/mol

Physical Properties
Molecular Weight: 209.245 g/mol	logS: -2.17085	SlogP: 1.46422	Reactive groups: 0

Topological Properties
Globularity: 0.0400285	Sterimol/B1: 2.43821	Sterimol/B2: 2.68791	Sterimol/B3: 3.23193
Sterimol/B4: 5.86926	Sterimol/L: 14.9504

Surface and Volume Properties
Accessible surface: 455.612	Positive charged surface: 295.306	Negative charged surface: 160.307	Volume: 208.375
Hydrophobic surface: 330.689	Hydrophilic surface: 124.923

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.