MMsINC Database Search


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MMsINC code: MMs01499428

Type: Neutral
Formula: C₂₂H₂₃NO₅

SMILES:

o1c2c(cccc2)c(COCC)c1C(OCC(=O)N(Cc1ccccc1)C)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9976 kcal/mol

Physical Properties
Molecular Weight: 381.428 g/mol	logS: -5.64275	SlogP: 4.3175	Reactive groups: 0

Topological Properties
Globularity: 0.0447285	Sterimol/B1: 2.43204	Sterimol/B2: 3.27058	Sterimol/B3: 4.3102
Sterimol/B4: 10.4399	Sterimol/L: 17.9715

Surface and Volume Properties
Accessible surface: 702.039	Positive charged surface: 463.84	Negative charged surface: 232.967	Volume: 374.375
Hydrophobic surface: 589.417	Hydrophilic surface: 112.622

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.