MMsINC Database Search


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MMsINC code: MMs00088347

Type: Neutral
Formula: C₁₈H₂₁NO₄

SMILES:

o1cccc1C(=O)NCC1(CCOCC1)c1ccc(OC)cc1

InChI:

InChI=1/C18H21NO4/c1-21-15-6-4-14(5-7-15)18(8-11-22-12-9-18)13-19-17(20)16-3-2-10-23-16/h2-7,10H,8-9,11-13H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1937 kcal/mol

Physical Properties
Molecular Weight: 315.369 g/mol	logS: -3.60647	SlogP: 2.7664	Reactive groups: 0

Topological Properties
Globularity: 0.205043	Sterimol/B1: 2.41176	Sterimol/B2: 3.9388	Sterimol/B3: 4.48818
Sterimol/B4: 9.91228	Sterimol/L: 13.4615

Surface and Volume Properties
Accessible surface: 562.23	Positive charged surface: 376.641	Negative charged surface: 185.589	Volume: 305
Hydrophobic surface: 495.441	Hydrophilic surface: 66.789

Pharmacophoric Properties
Hydrogen bond donors: 1	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.