MMsINC Database Search


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MMsINC code: MMs02287582

Type: Neutral
Formula: C₁₇H₁₉NO₄

SMILES:

Oc1ccc(O)cc1CNc1ccc(cc1)C(OC(C)C)=O

InChI:

InChI=1/C17H19NO4/c1-11(2)22-17(21)12-3-5-14(6-4-12)18-10-13-9-15(19)7-8-16(13)20/h3-9,11,18-20H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0889 kcal/mol

Physical Properties
Molecular Weight: 301.342 g/mol	logS: -3.26149	SlogP: 3.5415	Reactive groups: 0

Topological Properties
Globularity: 0.0562939	Sterimol/B1: 2.69567	Sterimol/B2: 2.7892	Sterimol/B3: 4.78525
Sterimol/B4: 5.37996	Sterimol/L: 18.4589

Surface and Volume Properties
Accessible surface: 578.123	Positive charged surface: 360.204	Negative charged surface: 217.919	Volume: 292.375
Hydrophobic surface: 393.8	Hydrophilic surface: 184.323

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.