MMsINC Database Search


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MMsINC code: MMs01453673

Type: Neutral
Formula: C₁₉H₂₁NO₅

SMILES:

O(C)c1cc(cc(OC)c1)C(=O)NCC(OCc1ccccc1C)=O

InChI:

InChI=1/C19H21NO5/c1-13-6-4-5-7-14(13)12-25-18(21)11-20-19(22)15-8-16(23-2)10-17(9-15)24-3/h4-10H,11-12H2,1-3H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6522 kcal/mol

Physical Properties
Molecular Weight: 343.379 g/mol	logS: -4.28176	SlogP: 2.75182	Reactive groups: 1

Topological Properties
Globularity: 0.00569434	Sterimol/B1: 2.37746	Sterimol/B2: 2.51211	Sterimol/B3: 3.16276
Sterimol/B4: 6.80286	Sterimol/L: 20.593

Surface and Volume Properties
Accessible surface: 639.341	Positive charged surface: 429.517	Negative charged surface: 209.823	Volume: 332.5
Hydrophobic surface: 533.885	Hydrophilic surface: 105.456

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.