MMsINC Database Search


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MMsINC code: MMs00514806

Type: Neutral
Formula: C₂₂H₂₇NO₄

SMILES:

O1CCC(CC1)(CNC(=O)Cc1ccc(OC)cc1)c1ccc(OC)cc1

InChI:

InChI=1/C22H27NO4/c1-25-19-7-3-17(4-8-19)15-21(24)23-16-22(11-13-27-14-12-22)18-5-9-20(26-2)10-6-18/h3-10H,11-16H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.04 kcal/mol

Physical Properties
Molecular Weight: 369.461 g/mol	logS: -3.96675	SlogP: 3.11087	Reactive groups: 0

Topological Properties
Globularity: 0.0847963	Sterimol/B1: 3.94246	Sterimol/B2: 4.05096	Sterimol/B3: 6.30546
Sterimol/B4: 6.39107	Sterimol/L: 18.153

Surface and Volume Properties
Accessible surface: 658.392	Positive charged surface: 493.499	Negative charged surface: 164.894	Volume: 368.875
Hydrophobic surface: 599.655	Hydrophilic surface: 58.737

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.