MMsINC Database Search


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MMsINC code: MMs01483558

Type: Neutral
Formula: C₁₉H₂₁NO₃

SMILES:

O(C(=O)CCC)CC(=O)NC(c1ccccc1)c1ccccc1

InChI:

InChI=1/C19H21NO3/c1-2-9-18(22)23-14-17(21)20-19(15-10-5-3-6-11-15)16-12-7-4-8-13-16/h3-8,10-13,19H,2,9,14H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6329 kcal/mol

Physical Properties
Molecular Weight: 311.381 g/mol	logS: -4.43143	SlogP: 3.331	Reactive groups: 1

Topological Properties
Globularity: 0.075546	Sterimol/B1: 3.5282	Sterimol/B2: 4.36702	Sterimol/B3: 4.9701
Sterimol/B4: 6.30667	Sterimol/L: 17.6409

Surface and Volume Properties
Accessible surface: 604.114	Positive charged surface: 371.863	Negative charged surface: 232.251	Volume: 316
Hydrophobic surface: 507.799	Hydrophilic surface: 96.315

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.