MMsINC Database Search


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MMsINC code: MMs02906620

Type: Neutral
Formula: C₂₅H₂₉NO₅

SMILES:

O(CCCC(OCCN1C(=O)c2c(cccc2)C1=O)=O)c1ccc(cc1)C(CC)(C)C

InChI:

InChI=1/C25H29NO5/c1-4-25(2,3)18-11-13-19(14-12-18)30-16-7-10-22(27)31-17-15-26-23(28)20-8-5-6-9-21(20)24(26)29/h5-6,8-9,11-14H,4,7,10,15-17H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2619 kcal/mol

Physical Properties
Molecular Weight: 423.509 g/mol	logS: -6.80611	SlogP: 4.3726	Reactive groups: 1

Topological Properties
Globularity: 0.0336663	Sterimol/B1: 2.85667	Sterimol/B2: 4.18481	Sterimol/B3: 4.69569
Sterimol/B4: 7.33413	Sterimol/L: 20.7904

Surface and Volume Properties
Accessible surface: 753.081	Positive charged surface: 487.307	Negative charged surface: 265.773	Volume: 417.875
Hydrophobic surface: 591.252	Hydrophilic surface: 161.829

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.