MMsINC Database Search


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MMsINC code: MMs02576450

Type: Neutral
Formula: C₁₉H₂₁NO₃

SMILES:

O(C(=O)c1ccccc1C)C(C(=O)Nc1ccc(cc1)CC)C

InChI:

InChI=1/C19H21NO3/c1-4-15-9-11-16(12-10-15)20-18(21)14(3)23-19(22)17-8-6-5-7-13(17)2/h5-12,14H,4H2,1-3H3,(H,20,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8228 kcal/mol

Physical Properties
Molecular Weight: 311.381 g/mol	logS: -5.55331	SlogP: 3.74139	Reactive groups: 0

Topological Properties
Globularity: 0.0396546	Sterimol/B1: 2.8076	Sterimol/B2: 3.77406	Sterimol/B3: 4.7476
Sterimol/B4: 5.77734	Sterimol/L: 18.7236

Surface and Volume Properties
Accessible surface: 599.287	Positive charged surface: 366.257	Negative charged surface: 233.03	Volume: 315
Hydrophobic surface: 499.51	Hydrophilic surface: 99.777

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.