MMsINC Database Search


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MMsINC code: MMs03293757

Type: Neutral
Formula: C₁₃H₁₉NO₄

SMILES:

Oc1cc(ccc1O)CC(N)C(OCCCC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1629 kcal/mol

Physical Properties
Molecular Weight: 253.298 g/mol	logS: -1.83974	SlogP: 1.31087	Reactive groups: 0

Topological Properties
Globularity: 0.027209	Sterimol/B1: 2.86591	Sterimol/B2: 3.07671	Sterimol/B3: 3.46506
Sterimol/B4: 5.64511	Sterimol/L: 17.1994

Surface and Volume Properties
Accessible surface: 519.725	Positive charged surface: 359.932	Negative charged surface: 159.792	Volume: 248.75
Hydrophobic surface: 321.496	Hydrophilic surface: 198.229

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.