MMsINC Database Search


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MMsINC code: MMs03039505

Type: Neutral
Formula: C₁₁H₁₅NO₃

SMILES:

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

InChI:

InChI=1/C11H15NO3/c1-3-15-11(13)10(12)8-5-4-6-9(7-8)14-2/h4-7,10H,3,12H2,1-2H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1347 kcal/mol

Physical Properties
Molecular Weight: 209.245 g/mol	logS: -1.83556	SlogP: 1.3536	Reactive groups: 0

Topological Properties
Globularity: 0.113749	Sterimol/B1: 2.07418	Sterimol/B2: 3.39622	Sterimol/B3: 3.67671
Sterimol/B4: 7.28852	Sterimol/L: 12.491

Surface and Volume Properties
Accessible surface: 447.445	Positive charged surface: 318.256	Negative charged surface: 129.19	Volume: 208.5
Hydrophobic surface: 331.028	Hydrophilic surface: 116.417

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.