MMsINC Database Search


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MMsINC code: MMs01511401

Type: Neutral
Formula: C₁₉H₁₉NO₃

SMILES:

o1cc(c2c1cc(OC)cc2)CC(=O)Nc1cc(cc(c1)C)C

InChI:

InChI=1/C19H19NO3/c1-12-6-13(2)8-15(7-12)20-19(21)9-14-11-23-18-10-16(22-3)4-5-17(14)18/h4-8,10-11H,9H2,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8037 kcal/mol

Physical Properties
Molecular Weight: 309.365 g/mol	logS: -5.85989	SlogP: 4.23941	Reactive groups: 0

Topological Properties
Globularity: 0.122824	Sterimol/B1: 2.23037	Sterimol/B2: 3.45671	Sterimol/B3: 5.54183
Sterimol/B4: 7.51872	Sterimol/L: 16.6954

Surface and Volume Properties
Accessible surface: 585.675	Positive charged surface: 377.873	Negative charged surface: 204.24	Volume: 308.5
Hydrophobic surface: 526.112	Hydrophilic surface: 59.563

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.