MMsINC Database Search


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MMsINC code: MMs01418753

Type: Neutral
Formula: C₁₉H₂₁NO₅

SMILES:

O(C)c1cc(ccc1OC)CCNC(=O)COC(=O)c1ccccc1

InChI:

InChI=1/C19H21NO5/c1-23-16-9-8-14(12-17(16)24-2)10-11-20-18(21)13-25-19(22)15-6-4-3-5-7-15/h3-9,12H,10-11,13H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5227 kcal/mol

Physical Properties
Molecular Weight: 343.379 g/mol	logS: -3.86931	SlogP: 2.21947	Reactive groups: 0

Topological Properties
Globularity: 0.0591505	Sterimol/B1: 2.25187	Sterimol/B2: 3.79926	Sterimol/B3: 4.55598
Sterimol/B4: 7.08631	Sterimol/L: 21.1343

Surface and Volume Properties
Accessible surface: 658.33	Positive charged surface: 455.678	Negative charged surface: 202.651	Volume: 332.625
Hydrophobic surface: 546.827	Hydrophilic surface: 111.503

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.