MMsINC Database Search


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MMsINC code: MMs02222609

Type: Neutral
Formula: C₁₆H₁₉NO₄

SMILES:

O(C)c1cc2cc(ccc2cc1OC)C(NCC(O)=O)C

InChI:

InChI=1/C16H19NO4/c1-10(17-9-16(18)19)11-4-5-12-7-14(20-2)15(21-3)8-13(12)6-11/h4-8,10,17H,9H2,1-3H3,(H,18,19)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7876 kcal/mol

Physical Properties
Molecular Weight: 289.331 g/mol	logS: -3.42707	SlogP: 2.6877	Reactive groups: 0

Topological Properties
Globularity: 0.0713055	Sterimol/B1: 2.00109	Sterimol/B2: 4.50482	Sterimol/B3: 5.03494
Sterimol/B4: 5.52714	Sterimol/L: 16.4444

Surface and Volume Properties
Accessible surface: 556.695	Positive charged surface: 390.183	Negative charged surface: 153.876	Volume: 280.125
Hydrophobic surface: 406.645	Hydrophilic surface: 150.05

Pharmacophoric Properties
Hydrogen bond donors: 3	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.