MMsINC Database Search


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MMsINC code: MMs00872455

Type: Neutral
Formula: C₁₁H₁₅NO₃

SMILES:

OC(CCNCC(O)=O)c1ccccc1

InChI:

InChI=1/C11H15NO3/c13-10(6-7-12-8-11(14)15)9-4-2-1-3-5-9/h1-5,10,12-13H,6-8H2,(H,14,15)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.3148 kcal/mol

Physical Properties
Molecular Weight: 209.245 g/mol	logS: -1.12045	SlogP: 0.8798	Reactive groups: 0

Topological Properties
Globularity: 0.0738139	Sterimol/B1: 2.89478	Sterimol/B2: 3.54959	Sterimol/B3: 3.80029
Sterimol/B4: 4.27549	Sterimol/L: 15.4283

Surface and Volume Properties
Accessible surface: 447.996	Positive charged surface: 283.238	Negative charged surface: 164.758	Volume: 208.25
Hydrophobic surface: 291.817	Hydrophilic surface: 156.179

Pharmacophoric Properties
Hydrogen bond donors: 4	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.