MMsINC Database Search


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MMsINC code: MMs00798820

Type: Neutral
Formula: C₁₉H₁₉NO₃

SMILES:

O(CCCOc1ccc(cc1)CO)c1c2ncccc2ccc1

InChI:

InChI=1/C19H19NO3/c21-14-15-7-9-17(10-8-15)22-12-3-13-23-18-6-1-4-16-5-2-11-20-19(16)18/h1-2,4-11,21H,3,12-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.154 kcal/mol

Physical Properties
Molecular Weight: 309.365 g/mol	logS: -3.84131	SlogP: 3.8414	Reactive groups: 0

Topological Properties
Globularity: 0.0075861	Sterimol/B1: 2.41254	Sterimol/B2: 2.55521	Sterimol/B3: 2.99005
Sterimol/B4: 7.17045	Sterimol/L: 20.1583

Surface and Volume Properties
Accessible surface: 600.654	Positive charged surface: 396.79	Negative charged surface: 198.329	Volume: 306.125
Hydrophobic surface: 508.65	Hydrophilic surface: 92.004

Pharmacophoric Properties
Hydrogen bond donors: 1	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.