MMsINC Database Search


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MMsINC code: MMs01342638

Type: Neutral
Formula: C₁₇H₁₉NO₄

SMILES:

o1cccc1CNC(=O)COC(=O)c1ccc(cc1)C(C)C

InChI:

InChI=1/C17H19NO4/c1-12(2)13-5-7-14(8-6-13)17(20)22-11-16(19)18-10-15-4-3-9-21-15/h3-9,12H,10-11H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9288 kcal/mol

Physical Properties
Molecular Weight: 301.342 g/mol	logS: -4.96301	SlogP: 3.1426	Reactive groups: 0

Topological Properties
Globularity: 0.027932	Sterimol/B1: 2.35633	Sterimol/B2: 2.46112	Sterimol/B3: 4.8901
Sterimol/B4: 5.45026	Sterimol/L: 19.6743

Surface and Volume Properties
Accessible surface: 593.813	Positive charged surface: 351.828	Negative charged surface: 241.985	Volume: 296.5
Hydrophobic surface: 446.011	Hydrophilic surface: 147.802

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.