MMsINC Database Search


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MMsINC code: MMs00865537

Type: Neutral
Formula: C₁₉H₁₉NO₃

SMILES:

Oc1cc2c(n(C)c(C)c2C(OCC)=O)cc1-c1ccccc1

InChI:

InChI=1/C19H19NO3/c1-4-23-19(22)18-12(2)20(3)16-10-14(17(21)11-15(16)18)13-8-6-5-7-9-13/h5-11,21H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2109 kcal/mol

Physical Properties
Molecular Weight: 309.365 g/mol	logS: -4.65555	SlogP: 4.39522	Reactive groups: 0

Topological Properties
Globularity: 0.0472604	Sterimol/B1: 2.16109	Sterimol/B2: 2.19819	Sterimol/B3: 4.66449
Sterimol/B4: 8.08185	Sterimol/L: 16.9609

Surface and Volume Properties
Accessible surface: 581.869	Positive charged surface: 364.971	Negative charged surface: 206.835	Volume: 308.125
Hydrophobic surface: 481.94	Hydrophilic surface: 99.929

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.