MMsINC Database Search


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MMsINC code: MMs01783977

Type: Neutral
Formula: C₁₇H₁₉NO₃

SMILES:

Oc1cc(O)c(cc1C(=O)Cc1ncccc1)CCCC

InChI:

InChI=1/C17H19NO3/c1-2-3-6-12-9-14(17(21)11-15(12)19)16(20)10-13-7-4-5-8-18-13/h4-5,7-9,11,19,21H,2-3,6,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5255 kcal/mol

Physical Properties
Molecular Weight: 285.343 g/mol	logS: -3.39617	SlogP: 3.26074	Reactive groups: 0

Topological Properties
Globularity: 0.040857	Sterimol/B1: 2.09804	Sterimol/B2: 2.14415	Sterimol/B3: 3.86266
Sterimol/B4: 7.7311	Sterimol/L: 16.6852

Surface and Volume Properties
Accessible surface: 553.77	Positive charged surface: 376.385	Negative charged surface: 177.385	Volume: 286.125
Hydrophobic surface: 419.457	Hydrophilic surface: 134.313

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.