MMsINC Database Search


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MMsINC code: MMs00859815

Type: Neutral
Formula: C₂₂H₁₉NO₅

SMILES:

O1c2c3CN(COc3ccc2C2=C(CCC2)C1=O)c1cc(ccc1)C(OC)=O

InChI:

InChI=1/C22H19NO5/c1-26-21(24)13-4-2-5-14(10-13)23-11-18-19(27-12-23)9-8-16-15-6-3-7-17(15)22(25)28-20(16)18/h2,4-5,8-10H,3,6-7,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.037 kcal/mol

Physical Properties
Molecular Weight: 377.396 g/mol	logS: -5.51329	SlogP: 3.9526	Reactive groups: 0

Topological Properties
Globularity: 0.014038	Sterimol/B1: 2.52077	Sterimol/B2: 3.57815	Sterimol/B3: 5.09675
Sterimol/B4: 5.11677	Sterimol/L: 20.463

Surface and Volume Properties
Accessible surface: 629.225	Positive charged surface: 420.034	Negative charged surface: 209.191	Volume: 345.125
Hydrophobic surface: 504.229	Hydrophilic surface: 124.996

Pharmacophoric Properties
Hydrogen bond donors: 0	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.