MMsINC Database Search


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MMsINC code: MMs02552444

Type: Neutral
Formula: C₁₁H₁₅NO₃

SMILES:

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

InChI:

InChI=1/C11H15NO3/c1-14-9-5-3-4-8(6-9)10(12)7-11(13)15-2/h3-6,10H,7,12H2,1-2H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.9696 kcal/mol

Physical Properties
Molecular Weight: 209.245 g/mol	logS: -1.39027	SlogP: 1.3536	Reactive groups: 1

Topological Properties
Globularity: 0.0554882	Sterimol/B1: 2.38174	Sterimol/B2: 2.8325	Sterimol/B3: 3.39879
Sterimol/B4: 5.45689	Sterimol/L: 14.6168

Surface and Volume Properties
Accessible surface: 440.523	Positive charged surface: 326.116	Negative charged surface: 114.407	Volume: 208.25
Hydrophobic surface: 350.57	Hydrophilic surface: 89.953

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

MMs02552445
OAKWOOD-ZINC04298877