MMsINC Database Search


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MMsINC code: MMs00946592

Type: Neutral
Formula: C₂₂H₂₃NO₅

SMILES:

O1c2c(C(C)=C(CC(=O)NCCc3ccccc3)C1=O)c(OC)cc(OC)c2

InChI:

InChI=1/C22H23NO5/c1-14-17(13-20(24)23-10-9-15-7-5-4-6-8-15)22(25)28-19-12-16(26-2)11-18(27-3)21(14)19/h4-8,11-12H,9-10,13H2,1-3H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.565 kcal/mol

Physical Properties
Molecular Weight: 381.428 g/mol	logS: -5.09561	SlogP: 3.14527	Reactive groups: 0

Topological Properties
Globularity: 0.0705115	Sterimol/B1: 3.26742	Sterimol/B2: 4.02283	Sterimol/B3: 5.25422
Sterimol/B4: 6.42498	Sterimol/L: 19.8957

Surface and Volume Properties
Accessible surface: 663.397	Positive charged surface: 460.652	Negative charged surface: 202.745	Volume: 364.75
Hydrophobic surface: 562.095	Hydrophilic surface: 101.302

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.