MMsINC Database Search


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MMsINC code: MMs01331749

Type: Neutral
Formula: C₁₄H₁₉NO₄

SMILES:

Oc1c(cccc1C)C(OCC(=O)NCC(C)C)=O

InChI:

InChI=1/C14H19NO4/c1-9(2)7-15-12(16)8-19-14(18)11-6-4-5-10(3)13(11)17/h4-6,9,17H,7-8H2,1-3H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8045 kcal/mol

Physical Properties
Molecular Weight: 265.309 g/mol	logS: -2.46845	SlogP: 1.62962	Reactive groups: 0

Topological Properties
Globularity: 0.0184892	Sterimol/B1: 2.83707	Sterimol/B2: 3.04538	Sterimol/B3: 3.24549
Sterimol/B4: 5.41823	Sterimol/L: 18.0844

Surface and Volume Properties
Accessible surface: 537.949	Positive charged surface: 360.71	Negative charged surface: 177.239	Volume: 262.625
Hydrophobic surface: 382.308	Hydrophilic surface: 155.641

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.