MMsINC Database Search


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MMsINC code: MMs00667312

Type: Neutral
Formula: C₂₃H₂₅NO₅

SMILES:

O1c2cc(OCC(=O)N(C)C3CCCCC3)ccc2-c2c(cc(OC)cc2)C1=O

InChI:

InChI=1/C23H25NO5/c1-24(15-6-4-3-5-7-15)22(25)14-28-17-9-11-19-18-10-8-16(27-2)12-20(18)23(26)29-21(19)13-17/h8-13,15H,3-7,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.624 kcal/mol

Physical Properties
Molecular Weight: 395.455 g/mol	logS: -6.33004	SlogP: 4.0647	Reactive groups: 0

Topological Properties
Globularity: 0.0197432	Sterimol/B1: 2.02023	Sterimol/B2: 3.41282	Sterimol/B3: 3.83741
Sterimol/B4: 7.02441	Sterimol/L: 22.7588

Surface and Volume Properties
Accessible surface: 670.656	Positive charged surface: 454.396	Negative charged surface: 206.554	Volume: 375.25
Hydrophobic surface: 560.613	Hydrophilic surface: 110.043

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.