MMsINC Database Search


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MMsINC code: MMs03039807

Type: Neutral
Formula: C₁₂H₁₅NO₃

SMILES:

O(CC=C)c1cc(ccc1)C(N)CC(O)=O

InChI:

InChI=1/C12H15NO3/c1-2-6-16-10-5-3-4-9(7-10)11(13)8-12(14)15/h2-5,7,11H,1,6,8,13H2,(H,14,15)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.4604 kcal/mol

Physical Properties
Molecular Weight: 221.256 g/mol	logS: -1.47417	SlogP: 1.8214	Reactive groups: 0

Topological Properties
Globularity: 0.0549092	Sterimol/B1: 2.33308	Sterimol/B2: 2.69485	Sterimol/B3: 3.72126
Sterimol/B4: 5.897	Sterimol/L: 15.3458

Surface and Volume Properties
Accessible surface: 458.475	Positive charged surface: 276.84	Negative charged surface: 181.635	Volume: 218.25
Hydrophobic surface: 254.653	Hydrophilic surface: 203.822

Pharmacophoric Properties
Hydrogen bond donors: 3	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.