MMsINC Database Search


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MMsINC code: MMs00193117

Type: Neutral
Formula: C₂₂H₂₃NO₅

SMILES:

O(C)c1cc(ccc1OC)C1N(CCc2ccccc2)C(=O)C(=O)C1C(=O)C

InChI:

InChI=1/C22H23NO5/c1-14(24)19-20(16-9-10-17(27-2)18(13-16)28-3)23(22(26)21(19)25)12-11-15-7-5-4-6-8-15/h4-10,13,19-20H,11-12H2,1-3H3/t19-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.951 kcal/mol

Physical Properties
Molecular Weight: 381.428 g/mol	logS: -3.93053	SlogP: 2.69957	Reactive groups: 0

Topological Properties
Globularity: 0.225035	Sterimol/B1: 3.50909	Sterimol/B2: 4.44501	Sterimol/B3: 4.73334
Sterimol/B4: 8.9632	Sterimol/L: 15.5634

Surface and Volume Properties
Accessible surface: 643.338	Positive charged surface: 415.933	Negative charged surface: 227.405	Volume: 365.75
Hydrophobic surface: 518.948	Hydrophilic surface: 124.39

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00193119
ASINEX-ZINC00852329