MMsINC Database Search


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MMsINC code: MMs02795555

Type: Neutral
Formula: C₂₂H₂₅NO₄

SMILES:

O(CC)c1ccc(-n2c3c(cc(OCC)cc3)c(C(OCC)=O)c2C)cc1

InChI:

InChI=1/C22H25NO4/c1-5-25-17-10-8-16(9-11-17)23-15(4)21(22(24)27-7-3)19-14-18(26-6-2)12-13-20(19)23/h8-14H,5-7H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.54 kcal/mol

Physical Properties
Molecular Weight: 367.445 g/mol	logS: -5.17016	SlogP: 4.91302	Reactive groups: 0

Topological Properties
Globularity: 0.0448983	Sterimol/B1: 3.54715	Sterimol/B2: 3.93993	Sterimol/B3: 7.00141
Sterimol/B4: 7.53857	Sterimol/L: 17.5161

Surface and Volume Properties
Accessible surface: 694.478	Positive charged surface: 455.388	Negative charged surface: 233.853	Volume: 367.375
Hydrophobic surface: 574.299	Hydrophilic surface: 120.179

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.