MMsINC Database Search


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MMsINC code: MMs01616034

Type: Neutral
Formula: C₁₇H₁₇NO₄

SMILES:

O(C)c1ccccc1CNC(=O)c1ccc(cc1)C(OC)=O

InChI:

InChI=1/C17H17NO4/c1-21-15-6-4-3-5-14(15)11-18-16(19)12-7-9-13(10-8-12)17(20)22-2/h3-10H,11H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1826 kcal/mol

Physical Properties
Molecular Weight: 299.326 g/mol	logS: -3.73102	SlogP: 2.6782	Reactive groups: 0

Topological Properties
Globularity: 0.0997009	Sterimol/B1: 2.4642	Sterimol/B2: 2.76961	Sterimol/B3: 6.37514
Sterimol/B4: 7.06685	Sterimol/L: 16.3536

Surface and Volume Properties
Accessible surface: 572.763	Positive charged surface: 383.755	Negative charged surface: 189.008	Volume: 288.875
Hydrophobic surface: 483.2	Hydrophilic surface: 89.563

Pharmacophoric Properties
Hydrogen bond donors: 1	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.