MMsINC Database Search


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MMsINC code: MMs03943616

Type: Neutral
Formula: C₁₁H₁₅NO₃

SMILES:

OC(C(=O)NC(CO)C)c1ccccc1

InChI:

InChI=1/C11H15NO3/c1-8(7-13)12-11(15)10(14)9-5-3-2-4-6-9/h2-6,8,10,13-14H,7H2,1H3,(H,12,15)/t8-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6452 kcal/mol

Physical Properties
Molecular Weight: 209.245 g/mol	logS: -1.45314	SlogP: 0.3125	Reactive groups: 0

Topological Properties
Globularity: 0.141891	Sterimol/B1: 3.36277	Sterimol/B2: 3.69407	Sterimol/B3: 3.90822
Sterimol/B4: 4.99802	Sterimol/L: 11.8861

Surface and Volume Properties
Accessible surface: 429.273	Positive charged surface: 275.189	Negative charged surface: 154.084	Volume: 208.25
Hydrophobic surface: 292.653	Hydrophilic surface: 136.62

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.