MMsINC Database Search


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MMsINC code: MMs01037391

Type: Neutral
Formula: C₁₉H₁₉NO₃

SMILES:

o1cc(c2cc(ccc12)C)CC(=O)NCc1ccc(OC)cc1

InChI:

InChI=1/C19H19NO3/c1-13-3-8-18-17(9-13)15(12-23-18)10-19(21)20-11-14-4-6-16(22-2)7-5-14/h3-9,12H,10-11H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0051 kcal/mol

Physical Properties
Molecular Weight: 309.365 g/mol	logS: -5.33001	SlogP: 3.87509	Reactive groups: 0

Topological Properties
Globularity: 0.0277626	Sterimol/B1: 1.969	Sterimol/B2: 2.99042	Sterimol/B3: 3.55374
Sterimol/B4: 7.99808	Sterimol/L: 18.9083

Surface and Volume Properties
Accessible surface: 593.584	Positive charged surface: 383.582	Negative charged surface: 206.059	Volume: 306.75
Hydrophobic surface: 525.114	Hydrophilic surface: 68.47

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.