MMsINC Database Search


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MMsINC code: MMs03293934

Type: Neutral
Formula: C₁₃H₁₉NO₄

SMILES:

O(CCCC)c1cc(ccc1O)CC(N)C(O)=O

InChI:

InChI=1/C13H19NO4/c1-2-3-6-18-12-8-9(4-5-11(12)15)7-10(14)13(16)17/h4-5,8,10,15H,2-3,6-7,14H2,1H3,(H,16,17)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0242 kcal/mol

Physical Properties
Molecular Weight: 253.298 g/mol	logS: -1.83974	SlogP: 1.52547	Reactive groups: 0

Topological Properties
Globularity: 0.0402801	Sterimol/B1: 2.88161	Sterimol/B2: 3.19372	Sterimol/B3: 3.75392
Sterimol/B4: 7.06252	Sterimol/L: 15.0961

Surface and Volume Properties
Accessible surface: 508.076	Positive charged surface: 343.826	Negative charged surface: 164.25	Volume: 248.75
Hydrophobic surface: 295.054	Hydrophilic surface: 213.022

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.