MMsINC Database Search


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MMsINC code: MMs01586627

Type: Neutral
Formula: C₁₉H₂₁NO₅

SMILES:

O(C)c1ccc(cc1)CNC(=O)C(OC(=O)c1ccc(cc1)CO)C

InChI:

InChI=1/C19H21NO5/c1-13(25-19(23)16-7-3-15(12-21)4-8-16)18(22)20-11-14-5-9-17(24-2)10-6-14/h3-10,13,21H,11-12H2,1-2H3,(H,20,22)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4236 kcal/mol

Physical Properties
Molecular Weight: 343.379 g/mol	logS: -3.85569	SlogP: 2.582	Reactive groups: 0

Topological Properties
Globularity: 0.0362828	Sterimol/B1: 2.33205	Sterimol/B2: 2.45596	Sterimol/B3: 5.36245
Sterimol/B4: 5.38576	Sterimol/L: 22.3759

Surface and Volume Properties
Accessible surface: 648.671	Positive charged surface: 423.132	Negative charged surface: 225.539	Volume: 331
Hydrophobic surface: 476.135	Hydrophilic surface: 172.536

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.