MMsINC Database Search


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MMsINC code: MMs01344732

Type: Neutral
Formula: C₂₂H₁₉NO₄

SMILES:

Oc1cc2c(cc1C(OCC(=O)N1c3c(CC1C)cccc3)=O)cccc2

InChI:

InChI=1/C22H19NO4/c1-14-10-17-8-4-5-9-19(17)23(14)21(25)13-27-22(26)18-11-15-6-2-3-7-16(15)12-20(18)24/h2-9,11-12,14,24H,10,13H2,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.409 kcal/mol

Physical Properties
Molecular Weight: 361.397 g/mol	logS: -5.68406	SlogP: 3.67997	Reactive groups: 0

Topological Properties
Globularity: 0.0114015	Sterimol/B1: 2.33563	Sterimol/B2: 2.42337	Sterimol/B3: 3.60028
Sterimol/B4: 8.14418	Sterimol/L: 18.6302

Surface and Volume Properties
Accessible surface: 622.904	Positive charged surface: 361.646	Negative charged surface: 249.867	Volume: 344
Hydrophobic surface: 500.977	Hydrophilic surface: 121.927

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.