MMsINC Database Search


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MMsINC code: MMs00632123

Type: Neutral
Formula: C₁₉H₁₉NO₃

SMILES:

O(CCn1cc(c2c1cccc2)C(OC)=O)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5937 kcal/mol

Physical Properties
Molecular Weight: 309.365 g/mol	logS: -4.26916	SlogP: 4.08172	Reactive groups: 0

Topological Properties
Globularity: 0.0843007	Sterimol/B1: 2.40128	Sterimol/B2: 5.19438	Sterimol/B3: 5.46107
Sterimol/B4: 6.84714	Sterimol/L: 17.1439

Surface and Volume Properties
Accessible surface: 598.96	Positive charged surface: 377.889	Negative charged surface: 215.038	Volume: 310.375
Hydrophobic surface: 540.092	Hydrophilic surface: 58.868

Pharmacophoric Properties
Hydrogen bond donors: 0	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.