MMsINC Database Search


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MMsINC code: MMs01599161

Type: Neutral
Formula: C₂₄H₂₉NO₅

SMILES:

O(CC)c1cc(ccc1OC)C(OCC(=O)N1CCC(CC1)Cc1ccccc1)=O

InChI:

InChI=1/C24H29NO5/c1-3-29-22-16-20(9-10-21(22)28-2)24(27)30-17-23(26)25-13-11-19(12-14-25)15-18-7-5-4-6-8-18/h4-10,16,19H,3,11-15,17H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.587 kcal/mol

Physical Properties
Molecular Weight: 411.498 g/mol	logS: -5.03269	SlogP: 3.73197	Reactive groups: 0

Topological Properties
Globularity: 0.0200972	Sterimol/B1: 2.51223	Sterimol/B2: 3.34076	Sterimol/B3: 3.56084
Sterimol/B4: 8.69811	Sterimol/L: 21.5155

Surface and Volume Properties
Accessible surface: 743.986	Positive charged surface: 525.864	Negative charged surface: 218.122	Volume: 408.25
Hydrophobic surface: 632.742	Hydrophilic surface: 111.244

Pharmacophoric Properties
Hydrogen bond donors: 0	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.