MMsINC Database Search


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MMsINC code: MMs01483036

Type: Neutral
Formula: C₂₂H₁₉NO₅

SMILES:

O1c2c(cc3CCCc3c2)C(=CC1=O)COC(=O)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C22H19NO5/c1-13(24)23-18-7-5-14(6-8-18)22(26)27-12-17-11-21(25)28-20-10-16-4-2-3-15(16)9-19(17)20/h5-11H,2-4,12H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.465 kcal/mol

Physical Properties
Molecular Weight: 377.396 g/mol	logS: -6.52713	SlogP: 3.29304	Reactive groups: 0

Topological Properties
Globularity: 0.00750654	Sterimol/B1: 2.54142	Sterimol/B2: 2.97166	Sterimol/B3: 4.9239
Sterimol/B4: 5.64194	Sterimol/L: 20.8503

Surface and Volume Properties
Accessible surface: 650.415	Positive charged surface: 380.41	Negative charged surface: 270.005	Volume: 349.625
Hydrophobic surface: 489.348	Hydrophilic surface: 161.067

Pharmacophoric Properties
Hydrogen bond donors: 1	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.