MMsINC Database Search


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MMsINC code: MMs01382133

Type: Neutral
Formula: C₂₅H₂₉NO₅

SMILES:

o1cccc1Cn1c(C)c(cc1C)C(=O)COC(=O)c1ccc(OCCCCC)cc1

InChI:

InChI=1/C25H29NO5/c1-4-5-6-13-29-21-11-9-20(10-12-21)25(28)31-17-24(27)23-15-18(2)26(19(23)3)16-22-8-7-14-30-22/h7-12,14-15H,4-6,13,16-17H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5286 kcal/mol

Physical Properties
Molecular Weight: 423.509 g/mol	logS: -5.95914	SlogP: 5.62134	Reactive groups: 0

Topological Properties
Globularity: 0.0211645	Sterimol/B1: 2.51461	Sterimol/B2: 3.45425	Sterimol/B3: 4.59117
Sterimol/B4: 8.40299	Sterimol/L: 24.1515

Surface and Volume Properties
Accessible surface: 785.021	Positive charged surface: 483.522	Negative charged surface: 301.499	Volume: 429
Hydrophobic surface: 661.349	Hydrophilic surface: 123.672

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.