MMsINC Database Search


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MMsINC code: MMs02313502

Type: Neutral
Formula: C₁₇H₁₇NO₃

SMILES:

OC(=O)c1ccccc1C(=O)NCCCc1ccccc1

InChI:

InChI=1/C17H17NO3/c19-16(14-10-4-5-11-15(14)17(20)21)18-12-6-9-13-7-2-1-3-8-13/h1-5,7-8,10-11H,6,9,12H2,(H,18,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1199 kcal/mol

Physical Properties
Molecular Weight: 283.327 g/mol	logS: -3.53155	SlogP: 2.74737	Reactive groups: 0

Topological Properties
Globularity: 0.0572519	Sterimol/B1: 2.87246	Sterimol/B2: 4.36404	Sterimol/B3: 4.57367
Sterimol/B4: 5.44658	Sterimol/L: 16.56

Surface and Volume Properties
Accessible surface: 548.785	Positive charged surface: 329.203	Negative charged surface: 219.582	Volume: 279.125
Hydrophobic surface: 431.441	Hydrophilic surface: 117.344

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02313503
NCID-ZINC01678821