MMsINC Database Search


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MMsINC code: MMs00508330

Type: Neutral
Formula: C₂₄H₂₇NO₄

SMILES:

O(CC)c1cc(ccc1OCC)CCNC(=O)c1cc2c(cc1OC)cccc2

InChI:

InChI=1/C24H27NO4/c1-4-28-21-11-10-17(14-23(21)29-5-2)12-13-25-24(26)20-15-18-8-6-7-9-19(18)16-22(20)27-3/h6-11,14-16H,4-5,12-13H2,1-3H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.502 kcal/mol

Physical Properties
Molecular Weight: 393.483 g/mol	logS: -6.04382	SlogP: 4.61827	Reactive groups: 0

Topological Properties
Globularity: 0.0929578	Sterimol/B1: 2.41078	Sterimol/B2: 4.39303	Sterimol/B3: 6.0058
Sterimol/B4: 8.02168	Sterimol/L: 21.1431

Surface and Volume Properties
Accessible surface: 743.692	Positive charged surface: 512.711	Negative charged surface: 220.601	Volume: 394.75
Hydrophobic surface: 640.993	Hydrophilic surface: 102.699

Pharmacophoric Properties
Hydrogen bond donors: 1	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.