MMsINC Database Search


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MMsINC code: MMs00481279

Type: Neutral
Formula: C₂₂H₂₁NO₅

SMILES:

O1c2c(ccc(C)c2C)C(=CC1=O)COC(=O)C(NC(=O)c1ccccc1)C

InChI:

InChI=1/C22H21NO5/c1-13-9-10-18-17(11-19(24)28-20(18)14(13)2)12-27-22(26)15(3)23-21(25)16-7-5-4-6-8-16/h4-11,15H,12H2,1-3H3,(H,23,25)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.536 kcal/mol

Physical Properties
Molecular Weight: 379.412 g/mol	logS: -6.09083	SlogP: 2.96754	Reactive groups: 0

Topological Properties
Globularity: 0.014871	Sterimol/B1: 2.61859	Sterimol/B2: 2.80796	Sterimol/B3: 3.74
Sterimol/B4: 7.66206	Sterimol/L: 20.5436

Surface and Volume Properties
Accessible surface: 666.888	Positive charged surface: 368.753	Negative charged surface: 298.135	Volume: 360.625
Hydrophobic surface: 517.077	Hydrophilic surface: 149.811

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.