MMsINC Database Search


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MMsINC code: MMs01279282

Type: Neutral
Formula: C₁₉H₁₉NO₃

SMILES:

O(C(=O)Cc1ccc(cc1)-c1ccccc1)CC(=O)NC1CC1

InChI:

InChI=1/C19H19NO3/c21-18(20-17-10-11-17)13-23-19(22)12-14-6-8-16(9-7-14)15-4-2-1-3-5-15/h1-9,17H,10-13H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0016 kcal/mol

Physical Properties
Molecular Weight: 309.365 g/mol	logS: -4.97941	SlogP: 2.71787	Reactive groups: 1

Topological Properties
Globularity: 0.0408623	Sterimol/B1: 2.35165	Sterimol/B2: 3.60787	Sterimol/B3: 3.83793
Sterimol/B4: 5.25538	Sterimol/L: 20.8272

Surface and Volume Properties
Accessible surface: 613.839	Positive charged surface: 356.932	Negative charged surface: 245.836	Volume: 310
Hydrophobic surface: 480.847	Hydrophilic surface: 132.992

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.