MMsINC Database Search


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MMsINC code: MMs01328337

Type: Neutral
Formula: C₂₂H₁₉NO₄

SMILES:

Oc1cc2c(cc1C(OCC(=O)N1CCCc3c1cccc3)=O)cccc2

InChI:

InChI=1/C22H19NO4/c24-20-13-17-8-2-1-7-16(17)12-18(20)22(26)27-14-21(25)23-11-5-9-15-6-3-4-10-19(15)23/h1-4,6-8,10,12-13,24H,5,9,11,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.283 kcal/mol

Physical Properties
Molecular Weight: 361.397 g/mol	logS: -5.55862	SlogP: 3.68157	Reactive groups: 0

Topological Properties
Globularity: 0.00932561	Sterimol/B1: 2.96997	Sterimol/B2: 2.9819	Sterimol/B3: 2.98892
Sterimol/B4: 7.64379	Sterimol/L: 18.534

Surface and Volume Properties
Accessible surface: 615.371	Positive charged surface: 371.499	Negative charged surface: 234.215	Volume: 341.25
Hydrophobic surface: 515.271	Hydrophilic surface: 100.1

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.