MMsINC Database Search


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MMsINC code: MMs02864647

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.529 kcal/mol

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

Topological Properties
Globularity: 0.143032	Sterimol/B1: 2.54414	Sterimol/B2: 2.57494	Sterimol/B3: 4.66542
Sterimol/B4: 5.73549	Sterimol/L: 12.1021

Surface and Volume Properties
Accessible surface: 411.486	Positive charged surface: 287.354	Negative charged surface: 124.133	Volume: 206
Hydrophobic surface: 284.537	Hydrophilic surface: 126.949

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.