MMsINC Database Search


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MMsINC code: MMs00412726

Type: Neutral
Formula: C₁₁H₁₅NO₃

SMILES:

O(C)c1ccc(cc1C)C(N)CC(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.0379 kcal/mol

Physical Properties
Molecular Weight: 209.245 g/mol	logS: -1.13841	SlogP: 1.57362	Reactive groups: 0

Topological Properties
Globularity: 0.0892408	Sterimol/B1: 2.23087	Sterimol/B2: 3.36049	Sterimol/B3: 3.68742
Sterimol/B4: 6.11519	Sterimol/L: 14.0268

Surface and Volume Properties
Accessible surface: 431.433	Positive charged surface: 305.901	Negative charged surface: 125.532	Volume: 206.75
Hydrophobic surface: 285.416	Hydrophilic surface: 146.017

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.