MMsINC Database Search


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MMsINC code: MMs00286110

Type: Neutral
Formula: C₂₅H₂₉NO₅

SMILES:

O1C(=O)C(C(OC1(C)C)=O)=C1N(c2c3c1cccc3c(OCCCC)cc2)CCCC

InChI:

InChI=1/C25H29NO5/c1-5-7-14-26-18-12-13-19(29-15-8-6-2)16-10-9-11-17(20(16)18)22(26)21-23(27)30-25(3,4)31-24(21)28/h9-13H,5-8,14-15H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.64 kcal/mol

Physical Properties
Molecular Weight: 423.509 g/mol	logS: -7.70787	SlogP: 5.186	Reactive groups: 0

Topological Properties
Globularity: 0.0361193	Sterimol/B1: 2.39413	Sterimol/B2: 2.66252	Sterimol/B3: 4.83518
Sterimol/B4: 10.9357	Sterimol/L: 20.5082

Surface and Volume Properties
Accessible surface: 722.609	Positive charged surface: 473.165	Negative charged surface: 239.746	Volume: 415.25
Hydrophobic surface: 553.775	Hydrophilic surface: 168.834

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: 1

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Ions/Tautomers related molecules: no related molecules available.