MMsINC Database Search


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MMsINC code: MMs03483161

Type: Neutral
Formula: C₁₉H₂₁NO₅

SMILES:

O(C)c1cc(ccc1O)CCNC(=O)\C=C\c1cc(OC)c(O)cc1

InChI:

InChI=1/C19H21NO5/c1-24-17-11-13(3-6-15(17)21)5-8-19(23)20-10-9-14-4-7-16(22)18(12-14)25-2/h3-8,11-12,21-22H,9-10H2,1-2H3,(H,20,23)/b8-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0384 kcal/mol

Physical Properties
Molecular Weight: 343.379 g/mol	logS: -3.24306	SlogP: 2.48707	Reactive groups: 0

Topological Properties
Globularity: 0.0558252	Sterimol/B1: 2.18319	Sterimol/B2: 3.12403	Sterimol/B3: 5.63241
Sterimol/B4: 7.02254	Sterimol/L: 20.0967

Surface and Volume Properties
Accessible surface: 646.951	Positive charged surface: 447.362	Negative charged surface: 199.589	Volume: 333.875
Hydrophobic surface: 478.118	Hydrophilic surface: 168.833

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.