MMsINC Database Search


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MMsINC code: MMs00587769

Type: Neutral
Formula: C₁₉H₂₁NO₃

SMILES:

O(C(=O)c1ccc(NC(=O)c2cc(C)c(cc2)C)cc1)C(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7465 kcal/mol

Physical Properties
Molecular Weight: 311.381 g/mol	logS: -5.33886	SlogP: 4.12094	Reactive groups: 0

Topological Properties
Globularity: 0.0217893	Sterimol/B1: 3.12205	Sterimol/B2: 3.24108	Sterimol/B3: 3.96282
Sterimol/B4: 5.14177	Sterimol/L: 19.6615

Surface and Volume Properties
Accessible surface: 610.452	Positive charged surface: 363.558	Negative charged surface: 246.894	Volume: 315.875
Hydrophobic surface: 501.131	Hydrophilic surface: 109.321

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.