MMsINC Database Search


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MMsINC code: MMs02312418

Type: Neutral
Formula: C₁₁H₁₅NO₃

SMILES:

Oc1ccc(cc1)CC(N(C)C)C(O)=O

InChI:

InChI=1/C11H15NO3/c1-12(2)10(11(14)15)7-8-3-5-9(13)6-4-8/h3-6,10,13H,7H2,1-2H3,(H,14,15)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3767 kcal/mol

Physical Properties
Molecular Weight: 209.245 g/mol	logS: -0.95169	SlogP: 0.94947	Reactive groups: 0

Topological Properties
Globularity: 0.108553	Sterimol/B1: 2.14731	Sterimol/B2: 2.85097	Sterimol/B3: 3.72207
Sterimol/B4: 5.79911	Sterimol/L: 13.0259

Surface and Volume Properties
Accessible surface: 412.285	Positive charged surface: 293.874	Negative charged surface: 118.412	Volume: 206.75
Hydrophobic surface: 290.731	Hydrophilic surface: 121.554

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.