MMsINC Database Search


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MMsINC code: MMs01431141

Type: Neutral
Formula: C₁₉H₂₃NO₅

SMILES:

o1cc(c2c1cc(OC)cc2)CC(OCC(=O)N1CCC(CC1)C)=O

InChI:

InChI=1/C19H23NO5/c1-13-5-7-20(8-6-13)18(21)12-25-19(22)9-14-11-24-17-10-15(23-2)3-4-16(14)17/h3-4,10-11,13H,5-9,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8758 kcal/mol

Physical Properties
Molecular Weight: 345.395 g/mol	logS: -4.65974	SlogP: 2.78557	Reactive groups: 1

Topological Properties
Globularity: 0.053607	Sterimol/B1: 2.36292	Sterimol/B2: 4.2982	Sterimol/B3: 5.32454
Sterimol/B4: 5.66063	Sterimol/L: 19.8037

Surface and Volume Properties
Accessible surface: 636.072	Positive charged surface: 450.15	Negative charged surface: 182.694	Volume: 331.625
Hydrophobic surface: 521.496	Hydrophilic surface: 114.576

Pharmacophoric Properties
Hydrogen bond donors: 0	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.