MMsINC Database Search


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MMsINC code: MMs03039852

Type: Neutral
Formula: C₁₃H₁₉NO₃

SMILES:

O(C)c1cc(ccc1C(N)CC(O)=O)C(C)C

InChI:

InChI=1/C13H19NO3/c1-8(2)9-4-5-10(12(6-9)17-3)11(14)7-13(15)16/h4-6,8,11H,7,14H2,1-3H3,(H,15,16)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2646 kcal/mol

Physical Properties
Molecular Weight: 237.299 g/mol	logS: -2.4823	SlogP: 2.3886	Reactive groups: 0

Topological Properties
Globularity: 0.101206	Sterimol/B1: 2.31526	Sterimol/B2: 3.29418	Sterimol/B3: 4.88833
Sterimol/B4: 6.21778	Sterimol/L: 14.3233

Surface and Volume Properties
Accessible surface: 476.947	Positive charged surface: 338.16	Negative charged surface: 138.787	Volume: 241.125
Hydrophobic surface: 300.607	Hydrophilic surface: 176.34

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.