MMsINC Database Search


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MMsINC code: MMs01455120

Type: Neutral
Formula: C₁₄H₁₉NO₄

SMILES:

Oc1c(cccc1C)C(OCC(=O)NC(CC)C)=O

InChI:

InChI=1/C14H19NO4/c1-4-10(3)15-12(16)8-19-14(18)11-7-5-6-9(2)13(11)17/h5-7,10,17H,4,8H2,1-3H3,(H,15,16)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5022 kcal/mol

Physical Properties
Molecular Weight: 265.309 g/mol	logS: -2.59389	SlogP: 1.77212	Reactive groups: 0

Topological Properties
Globularity: 0.0452936	Sterimol/B1: 2.25725	Sterimol/B2: 2.76255	Sterimol/B3: 5.27944
Sterimol/B4: 5.52723	Sterimol/L: 16.827

Surface and Volume Properties
Accessible surface: 529.44	Positive charged surface: 351.85	Negative charged surface: 177.59	Volume: 261
Hydrophobic surface: 379.116	Hydrophilic surface: 150.324

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.