MMsINC Database Search


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MMsINC code: MMs00103051

Type: Neutral
Formula: C₁₇H₁₇NO₄

SMILES:

O(CC(=O)Nc1cc(ccc1)C)c1ccc(cc1OC)C=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.113 kcal/mol

Physical Properties
Molecular Weight: 299.326 g/mol	logS: -3.9621	SlogP: 2.83362	Reactive groups: 1

Topological Properties
Globularity: 0.0182377	Sterimol/B1: 2.30376	Sterimol/B2: 3.63965	Sterimol/B3: 3.74393
Sterimol/B4: 6.28464	Sterimol/L: 18.0924

Surface and Volume Properties
Accessible surface: 567.436	Positive charged surface: 374.685	Negative charged surface: 192.751	Volume: 288.875
Hydrophobic surface: 443.192	Hydrophilic surface: 124.244

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.