MMsINC Database Search


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MMsINC code: MMs00591429

Type: Neutral
Formula: C₁₉H₂₁NO₃

SMILES:

O(CC(=O)Nc1cc(ccc1)C(=O)C)c1c(C)c(ccc1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.733 kcal/mol

Physical Properties
Molecular Weight: 311.381 g/mol	logS: -4.53882	SlogP: 3.83196	Reactive groups: 0

Topological Properties
Globularity: 0.0565899	Sterimol/B1: 2.1629	Sterimol/B2: 2.77495	Sterimol/B3: 4.28473
Sterimol/B4: 6.80863	Sterimol/L: 16.9343

Surface and Volume Properties
Accessible surface: 587.148	Positive charged surface: 349.881	Negative charged surface: 237.267	Volume: 315.75
Hydrophobic surface: 499.369	Hydrophilic surface: 87.779

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.