MMsINC Database Search


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MMsINC code: MMs00003878

Type: Neutral
Formula: C₁₁H₁₅NO₃

SMILES:

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

InChI:

InChI=1/C11H15NO3/c1-11(12,10(14)15-2)7-8-3-5-9(13)6-4-8/h3-6,13H,7,12H2,1-2H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3637 kcal/mol

Physical Properties
Molecular Weight: 209.245 g/mol	logS: -1.4847	SlogP: 0.82507	Reactive groups: 0

Topological Properties
Globularity: 0.0823751	Sterimol/B1: 2.34392	Sterimol/B2: 2.35012	Sterimol/B3: 4.11856
Sterimol/B4: 5.09888	Sterimol/L: 14.1837

Surface and Volume Properties
Accessible surface: 427.985	Positive charged surface: 294.976	Negative charged surface: 133.009	Volume: 203.375
Hydrophobic surface: 290.28	Hydrophilic surface: 137.705

Pharmacophoric Properties
Hydrogen bond donors: 2	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.