MMsINC Database Search


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MMsINC code: MMs01788930

Type: Neutral
Formula: C₂₅H₂₇NO₅

SMILES:

O1c2c(ccc3OCN(Cc23)c2ccc(cc2)C(OCCCC)=O)C(=CC1=O)CCC

InChI:

InChI=1/C25H27NO5/c1-3-5-13-29-25(28)17-7-9-19(10-8-17)26-15-21-22(30-16-26)12-11-20-18(6-4-2)14-23(27)31-24(20)21/h7-12,14H,3-6,13,15-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.321 kcal/mol

Physical Properties
Molecular Weight: 421.493 g/mol	logS: -7.1578	SlogP: 5.3689	Reactive groups: 0

Topological Properties
Globularity: 0.0161849	Sterimol/B1: 2.60721	Sterimol/B2: 3.05539	Sterimol/B3: 3.52802
Sterimol/B4: 8.15256	Sterimol/L: 23.2943

Surface and Volume Properties
Accessible surface: 738.199	Positive charged surface: 481.026	Negative charged surface: 257.172	Volume: 406.625
Hydrophobic surface: 565.631	Hydrophilic surface: 172.568

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.