MMsINC Database Search


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MMsINC code: MMs00713903

Type: Neutral
Formula: C₁₇H₁₇NO₄

SMILES:

OC(=O)c1ccccc1-c1ccccc1C(=O)NCCCO

InChI:

InChI=1/C17H17NO4/c19-11-5-10-18-16(20)14-8-3-1-6-12(14)13-7-2-4-9-15(13)17(21)22/h1-4,6-9,19H,5,10-11H2,(H,18,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9929 kcal/mol

Physical Properties
Molecular Weight: 299.326 g/mol	logS: -3.92602	SlogP: 2.164	Reactive groups: 0

Topological Properties
Globularity: 0.13696	Sterimol/B1: 2.86269	Sterimol/B2: 3.99069	Sterimol/B3: 4.91417
Sterimol/B4: 8.91372	Sterimol/L: 14.0793

Surface and Volume Properties
Accessible surface: 534.271	Positive charged surface: 348.868	Negative charged surface: 184.018	Volume: 282.5
Hydrophobic surface: 394.2	Hydrophilic surface: 140.071

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00713904
CHEMBRIDGE-ZINC02716161